0s autopkgtest [17:02:22]: starting date and time: 2025-03-15 17:02:22+0000 0s autopkgtest [17:02:22]: git checkout: 325255d2 Merge branch 'pin-any-arch' into 'ubuntu/production' 0s autopkgtest [17:02:22]: host juju-7f2275-prod-proposed-migration-environment-20; command line: /home/ubuntu/autopkgtest/runner/autopkgtest --output-dir /tmp/autopkgtest-work.2u5sqa_3/out --timeout-copy=6000 --setup-commands /home/ubuntu/autopkgtest-cloud/worker-config-production/setup-canonical.sh --apt-pocket=proposed=src:glibc --apt-upgrade pycifrw --timeout-short=300 --timeout-copy=20000 --timeout-build=20000 --env=ADT_TEST_TRIGGERS=glibc/2.41-1ubuntu2 -- ssh -s /home/ubuntu/autopkgtest/ssh-setup/nova -- --flavor autopkgtest-s390x --security-groups autopkgtest-juju-7f2275-prod-proposed-migration-environment-20@bos03-s390x-7.secgroup --name adt-plucky-s390x-pycifrw-20250315-170221-juju-7f2275-prod-proposed-migration-environment-20-570d783c-9329-4ca1-bc1b-4c8b595671ea --image adt/ubuntu-plucky-s390x-server --keyname testbed-juju-7f2275-prod-proposed-migration-environment-20 --net-id=net_prod-proposed-migration-s390x -e TERM=linux -e ''"'"'http_proxy=http://squid.internal:3128'"'"'' -e ''"'"'https_proxy=http://squid.internal:3128'"'"'' -e ''"'"'no_proxy=127.0.0.1,127.0.1.1,login.ubuntu.com,localhost,localdomain,novalocal,internal,archive.ubuntu.com,ports.ubuntu.com,security.ubuntu.com,ddebs.ubuntu.com,changelogs.ubuntu.com,keyserver.ubuntu.com,launchpadlibrarian.net,launchpadcontent.net,launchpad.net,10.24.0.0/24,keystone.ps5.canonical.com,objectstorage.prodstack5.canonical.com,radosgw.ps5.canonical.com'"'"'' --mirror=http://ftpmaster.internal/ubuntu/ 141s autopkgtest [17:04:43]: testbed dpkg architecture: s390x 142s autopkgtest [17:04:44]: testbed apt version: 2.9.33 142s autopkgtest [17:04:44]: @@@@@@@@@@@@@@@@@@@@ test bed setup 142s autopkgtest [17:04:44]: testbed release detected to be: None 143s autopkgtest [17:04:45]: updating testbed package index (apt update) 143s Get:1 http://ftpmaster.internal/ubuntu plucky-proposed InRelease [126 kB] 144s Hit:2 http://ftpmaster.internal/ubuntu plucky InRelease 144s Hit:3 http://ftpmaster.internal/ubuntu plucky-updates InRelease 144s Hit:4 http://ftpmaster.internal/ubuntu plucky-security InRelease 144s Get:5 http://ftpmaster.internal/ubuntu plucky-proposed/universe Sources [379 kB] 145s Get:6 http://ftpmaster.internal/ubuntu plucky-proposed/main Sources [99.7 kB] 145s Get:7 http://ftpmaster.internal/ubuntu plucky-proposed/multiverse Sources [15.8 kB] 145s Get:8 http://ftpmaster.internal/ubuntu plucky-proposed/main s390x Packages [113 kB] 145s Get:9 http://ftpmaster.internal/ubuntu plucky-proposed/main s390x c-n-f Metadata [1824 B] 145s Get:10 http://ftpmaster.internal/ubuntu plucky-proposed/restricted s390x c-n-f Metadata [116 B] 145s Get:11 http://ftpmaster.internal/ubuntu plucky-proposed/universe s390x Packages [320 kB] 146s Get:12 http://ftpmaster.internal/ubuntu plucky-proposed/universe s390x c-n-f Metadata [13.4 kB] 146s Get:13 http://ftpmaster.internal/ubuntu plucky-proposed/multiverse s390x Packages [3776 B] 146s Get:14 http://ftpmaster.internal/ubuntu plucky-proposed/multiverse s390x c-n-f Metadata [240 B] 146s Fetched 1073 kB in 3s (416 kB/s) 147s Reading package lists... 147s Reading package lists... 147s Building dependency tree... 147s Reading state information... 147s Calculating upgrade... 147s Calculating upgrade... 147s The following packages were automatically installed and are no longer required: 147s libnsl2 libpython3.12-minimal libpython3.12-stdlib libpython3.12t64 147s linux-headers-6.11.0-8 linux-headers-6.11.0-8-generic 147s linux-modules-6.11.0-8-generic linux-tools-6.11.0-8 147s linux-tools-6.11.0-8-generic 147s Use 'sudo apt autoremove' to remove them. 147s The following packages will be upgraded: 147s pinentry-curses python3-jinja2 strace 148s 3 upgraded, 0 newly installed, 0 to remove and 0 not upgraded. 148s Need to get 652 kB of archives. 148s After this operation, 27.6 kB of additional disk space will be used. 148s Get:1 http://ftpmaster.internal/ubuntu plucky/main s390x strace s390x 6.13+ds-1ubuntu1 [500 kB] 148s Get:2 http://ftpmaster.internal/ubuntu plucky/main s390x pinentry-curses s390x 1.3.1-2ubuntu3 [42.9 kB] 148s Get:3 http://ftpmaster.internal/ubuntu plucky/main s390x python3-jinja2 all 3.1.5-2ubuntu1 [109 kB] 149s Fetched 652 kB in 1s (607 kB/s) 149s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 81428 files and directories currently installed.) 149s Preparing to unpack .../strace_6.13+ds-1ubuntu1_s390x.deb ... 149s Unpacking strace (6.13+ds-1ubuntu1) over (6.11-0ubuntu1) ... 149s Preparing to unpack .../pinentry-curses_1.3.1-2ubuntu3_s390x.deb ... 149s Unpacking pinentry-curses (1.3.1-2ubuntu3) over (1.3.1-2ubuntu2) ... 149s Preparing to unpack .../python3-jinja2_3.1.5-2ubuntu1_all.deb ... 149s Unpacking python3-jinja2 (3.1.5-2ubuntu1) over (3.1.5-2) ... 149s Setting up pinentry-curses (1.3.1-2ubuntu3) ... 149s Setting up python3-jinja2 (3.1.5-2ubuntu1) ... 149s Setting up strace (6.13+ds-1ubuntu1) ... 149s Processing triggers for man-db (2.13.0-1) ... 150s Reading package lists... 150s Building dependency tree... 150s Reading state information... 150s Solving dependencies... 150s The following packages will be REMOVED: 150s libnsl2* libpython3.12-minimal* libpython3.12-stdlib* libpython3.12t64* 150s linux-headers-6.11.0-8* linux-headers-6.11.0-8-generic* 150s linux-modules-6.11.0-8-generic* linux-tools-6.11.0-8* 150s linux-tools-6.11.0-8-generic* 150s 0 upgraded, 0 newly installed, 9 to remove and 5 not upgraded. 150s After this operation, 167 MB disk space will be freed. 150s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 81428 files and directories currently installed.) 150s Removing linux-tools-6.11.0-8-generic (6.11.0-8.8) ... 150s Removing linux-tools-6.11.0-8 (6.11.0-8.8) ... 150s Removing libpython3.12t64:s390x (3.12.9-1) ... 150s Removing libpython3.12-stdlib:s390x (3.12.9-1) ... 150s Removing libnsl2:s390x (1.3.0-3build3) ... 150s Removing libpython3.12-minimal:s390x (3.12.9-1) ... 150s Removing linux-headers-6.11.0-8-generic (6.11.0-8.8) ... 151s Removing linux-headers-6.11.0-8 (6.11.0-8.8) ... 151s Removing linux-modules-6.11.0-8-generic (6.11.0-8.8) ... 152s Processing triggers for libc-bin (2.41-1ubuntu1) ... 152s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 56328 files and directories currently installed.) 152s Purging configuration files for libpython3.12-minimal:s390x (3.12.9-1) ... 152s Purging configuration files for linux-modules-6.11.0-8-generic (6.11.0-8.8) ... 152s autopkgtest [17:04:54]: upgrading testbed (apt dist-upgrade and autopurge) 152s Reading package lists... 152s Building dependency tree... 152s Reading state information... 152s Calculating upgrade...Starting pkgProblemResolver with broken count: 0 152s Starting 2 pkgProblemResolver with broken count: 0 152s Done 153s Entering ResolveByKeep 153s 153s Calculating upgrade... 153s The following packages will be upgraded: 153s libc-bin libc-dev-bin libc6 libc6-dev locales 153s 5 upgraded, 0 newly installed, 0 to remove and 0 not upgraded. 153s Need to get 9512 kB of archives. 153s After this operation, 8192 B of additional disk space will be used. 153s Get:1 http://ftpmaster.internal/ubuntu plucky-proposed/main s390x libc6-dev s390x 2.41-1ubuntu2 [1678 kB] 155s Get:2 http://ftpmaster.internal/ubuntu plucky-proposed/main s390x libc-dev-bin s390x 2.41-1ubuntu2 [24.3 kB] 155s Get:3 http://ftpmaster.internal/ubuntu plucky-proposed/main s390x libc6 s390x 2.41-1ubuntu2 [2892 kB] 158s Get:4 http://ftpmaster.internal/ubuntu plucky-proposed/main s390x libc-bin s390x 2.41-1ubuntu2 [671 kB] 158s Get:5 http://ftpmaster.internal/ubuntu plucky-proposed/main s390x locales all 2.41-1ubuntu2 [4246 kB] 164s Preconfiguring packages ... 164s Fetched 9512 kB in 11s (904 kB/s) 164s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 56326 files and directories currently installed.) 164s Preparing to unpack .../libc6-dev_2.41-1ubuntu2_s390x.deb ... 164s Unpacking libc6-dev:s390x (2.41-1ubuntu2) over (2.41-1ubuntu1) ... 164s Preparing to unpack .../libc-dev-bin_2.41-1ubuntu2_s390x.deb ... 164s Unpacking libc-dev-bin (2.41-1ubuntu2) over (2.41-1ubuntu1) ... 164s Preparing to unpack .../libc6_2.41-1ubuntu2_s390x.deb ... 164s Unpacking libc6:s390x (2.41-1ubuntu2) over (2.41-1ubuntu1) ... 164s Setting up libc6:s390x (2.41-1ubuntu2) ... 164s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 56326 files and directories currently installed.) 164s Preparing to unpack .../libc-bin_2.41-1ubuntu2_s390x.deb ... 164s Unpacking libc-bin (2.41-1ubuntu2) over (2.41-1ubuntu1) ... 164s Setting up libc-bin (2.41-1ubuntu2) ... 164s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 56326 files and directories currently installed.) 164s Preparing to unpack .../locales_2.41-1ubuntu2_all.deb ... 164s Unpacking locales (2.41-1ubuntu2) over (2.41-1ubuntu1) ... 164s Setting up locales (2.41-1ubuntu2) ... 165s Generating locales (this might take a while)... 165s en_US.UTF-8... done 165s Generation complete. 165s Setting up libc-dev-bin (2.41-1ubuntu2) ... 165s Setting up libc6-dev:s390x (2.41-1ubuntu2) ... 166s Processing triggers for man-db (2.13.0-1) ... 166s Processing triggers for systemd (257.3-1ubuntu3) ... 167s Reading package lists... 167s Building dependency tree... 167s Reading state information... 167s Starting pkgProblemResolver with broken count: 0 167s Starting 2 pkgProblemResolver with broken count: 0 167s Done 167s Solving dependencies... 168s 0 upgraded, 0 newly installed, 0 to remove and 0 not upgraded. 168s autopkgtest [17:05:10]: rebooting testbed after setup commands that affected boot 186s autopkgtest [17:05:28]: testbed running kernel: Linux 6.14.0-10-generic #10-Ubuntu SMP Wed Mar 12 14:53:49 UTC 2025 189s autopkgtest [17:05:31]: @@@@@@@@@@@@@@@@@@@@ apt-source pycifrw 194s Get:1 http://ftpmaster.internal/ubuntu plucky/universe pycifrw 4.4.6-4build1 (dsc) [2180 B] 194s Get:2 http://ftpmaster.internal/ubuntu plucky/universe pycifrw 4.4.6-4build1 (tar) [2856 kB] 194s Get:3 http://ftpmaster.internal/ubuntu plucky/universe pycifrw 4.4.6-4build1 (diff) [16.8 kB] 194s gpgv: Signature made Tue Mar 4 17:55:20 2025 UTC 194s gpgv: using RSA key 25E3FF2D7F469DBE7D0D4E50AFCFEC8E669CE1C2 194s gpgv: Can't check signature: No public key 194s dpkg-source: warning: cannot verify inline signature for ./pycifrw_4.4.6-4build1.dsc: no acceptable signature found 194s autopkgtest [17:05:36]: testing package pycifrw version 4.4.6-4build1 195s autopkgtest [17:05:37]: build not needed 199s autopkgtest [17:05:41]: test command1: preparing testbed 199s Reading package lists... 199s Building dependency tree... 199s Reading state information... 200s Starting pkgProblemResolver with broken count: 0 200s Starting 2 pkgProblemResolver with broken count: 0 200s Done 200s The following NEW packages will be installed: 200s libblas3 libgfortran5 liblapack3 python3-legacy-cgi python3-numpy 200s python3-numpy-dev python3-ply python3-pycifrw 200s 0 upgraded, 8 newly installed, 0 to remove and 0 not upgraded. 200s Need to get 8571 kB of archives. 200s After this operation, 35.8 MB of additional disk space will be used. 200s Get:1 http://ftpmaster.internal/ubuntu plucky/main s390x python3-numpy-dev s390x 1:2.2.3+ds-5 [147 kB] 200s Get:2 http://ftpmaster.internal/ubuntu plucky/main s390x libblas3 s390x 3.12.1-2 [252 kB] 201s Get:3 http://ftpmaster.internal/ubuntu plucky/main s390x libgfortran5 s390x 15-20250222-0ubuntu1 [620 kB] 201s Get:4 http://ftpmaster.internal/ubuntu plucky/main s390x liblapack3 s390x 3.12.1-2 [2971 kB] 204s Get:5 http://ftpmaster.internal/ubuntu plucky/main s390x python3-numpy s390x 1:2.2.3+ds-5 [4396 kB] 209s Get:6 http://ftpmaster.internal/ubuntu plucky/main s390x python3-legacy-cgi all 2.6.2-1 [16.6 kB] 209s Get:7 http://ftpmaster.internal/ubuntu plucky/main s390x python3-ply all 3.11-7 [45.4 kB] 209s Get:8 http://ftpmaster.internal/ubuntu plucky/universe s390x python3-pycifrw s390x 4.4.6-4build1 [124 kB] 209s Fetched 8571 kB in 9s (929 kB/s) 209s Selecting previously unselected package python3-numpy-dev:s390x. 209s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 56326 files and directories currently installed.) 209s Preparing to unpack .../0-python3-numpy-dev_1%3a2.2.3+ds-5_s390x.deb ... 209s Unpacking python3-numpy-dev:s390x (1:2.2.3+ds-5) ... 209s Selecting previously unselected package libblas3:s390x. 209s Preparing to unpack .../1-libblas3_3.12.1-2_s390x.deb ... 209s Unpacking libblas3:s390x (3.12.1-2) ... 209s Selecting previously unselected package libgfortran5:s390x. 209s Preparing to unpack .../2-libgfortran5_15-20250222-0ubuntu1_s390x.deb ... 209s Unpacking libgfortran5:s390x (15-20250222-0ubuntu1) ... 209s Selecting previously unselected package liblapack3:s390x. 209s Preparing to unpack .../3-liblapack3_3.12.1-2_s390x.deb ... 209s Unpacking liblapack3:s390x (3.12.1-2) ... 209s Selecting previously unselected package python3-numpy. 209s Preparing to unpack .../4-python3-numpy_1%3a2.2.3+ds-5_s390x.deb ... 209s Unpacking python3-numpy (1:2.2.3+ds-5) ... 210s Selecting previously unselected package python3-legacy-cgi. 210s Preparing to unpack .../5-python3-legacy-cgi_2.6.2-1_all.deb ... 210s Unpacking python3-legacy-cgi (2.6.2-1) ... 210s Selecting previously unselected package python3-ply. 210s Preparing to unpack .../6-python3-ply_3.11-7_all.deb ... 210s Unpacking python3-ply (3.11-7) ... 210s Selecting previously unselected package python3-pycifrw. 210s Preparing to unpack .../7-python3-pycifrw_4.4.6-4build1_s390x.deb ... 210s Unpacking python3-pycifrw (4.4.6-4build1) ... 210s Setting up python3-ply (3.11-7) ... 210s Setting up libblas3:s390x (3.12.1-2) ... 210s update-alternatives: using /usr/lib/s390x-linux-gnu/blas/libblas.so.3 to provide /usr/lib/s390x-linux-gnu/libblas.so.3 (libblas.so.3-s390x-linux-gnu) in auto mode 210s Setting up python3-numpy-dev:s390x (1:2.2.3+ds-5) ... 210s Setting up libgfortran5:s390x (15-20250222-0ubuntu1) ... 210s Setting up python3-legacy-cgi (2.6.2-1) ... 210s Setting up liblapack3:s390x (3.12.1-2) ... 210s update-alternatives: using /usr/lib/s390x-linux-gnu/lapack/liblapack.so.3 to provide /usr/lib/s390x-linux-gnu/liblapack.so.3 (liblapack.so.3-s390x-linux-gnu) in auto mode 210s Setting up python3-numpy (1:2.2.3+ds-5) ... 214s Setting up python3-pycifrw (4.4.6-4build1) ... 214s Processing triggers for man-db (2.13.0-1) ... 214s Processing triggers for libc-bin (2.41-1ubuntu2) ... 216s autopkgtest [17:05:58]: test command1: cp dictionaries/ddl.dic tests/ && python3 TestPyCIFRW.py 216s autopkgtest [17:05:58]: test command1: [----------------------- 216s .........................../usr/lib/python3.13/unittest/case.py:606: ResourceWarning: unclosed file <_io.TextIOWrapper name='tests/round_trip_test.cif' mode='w' encoding='UTF-8'> 216s if method() is not None: 216s ResourceWarning: Enable tracemalloc to get the object allocation traceback 222s .......................No folding in input string... 222s Converted 222s 12345 222s 678910 222s 222s to abc>\ 222s abc> 222s abc>12345 222s abc>678910 222s abc> 222s abc> 222s Found line folded string for prefixing... 222s Found prefix CIF> 222s "\n1234567890\\\n r t s 345 19\n\nlife don't talk to me about life" -> "\\\n\n123456789\\\n0\\\\\n\n r t s\\\n 345 19\n\nlife don't\\\n talk\\\n to me\\\n about\\\n life" -> "CIF>\\\\\nCIF>\nCIF>123456789\\\nCIF>0\\\\\nCIF>\nCIF> r t s\\\nCIF> 345 19\nCIF>\nCIF>life don't\\\nCIF> talk\\\nCIF> to me\\\nCIF> about\\\nCIF> life" -> "\\\n\n123456789\\\n0\\\\\n\n r t s\\\n 345 19\n\nlife don't\\\n talk\\\n to me\\\n about\\\n life" -> "\n1234567890\\\n r t s 345 19\n\nlife don't talk to me about life" 222s Found prefix abc> 222s Removed indent: '12345\n678910\n\n' 222s No folding in input string... 222s Found prefix cif>< 222s Before indenting: '12345\n678910\n\n' 222s After indenting: 'cif><\\\ncif><12345\ncif><678910\ncif><\ncif><' 222s After unindent: '12345\n678910\n\n' 222s numpy data: array(1) 222s 222s loop_ 222s _item_name_1 222s _item_name#2 222s _item_%$#3 222s _address 222s _address2 222s 1 'hello' 15.462 '1 high street' 'Ecuador' 222s 2 'good_bye' -99.34 '2 high street' 'Bolivia' 222s 3 'a space' 10804 '3 high street' 'Colombia' 222s 4 '# 4' 0.0001 '4 high st' 'Mehico' 222s _non_loop_item 'Non loop string item' 222s _number_item 15.65 222s _planet 'Saturn' 222s _satellite 'Titan' 222s _rings 'True' 222s Before: 222s 222s 222s loop_ 222s _item_name_1 222s _item_name#2 222s _item_%$#3 222s 1 'hello' 15.462 222s 2 'good_bye' -99.34 222s 3 'a space' 10804 222s 4 '# 4' 0.0001 222s _non_loop_item 'Non loop string item' 222s _number_item 15.65 222s _planet 'Saturn' 222s _satellite 'Titan' 222s _rings 'True' 222s After: 222s 222s 222s loop_ 222s _item_name_1 222s _item_%$#3 222s 1 15.462 222s 2 -99.34 222s 3 10804 222s 4 0.0001 222s _non_loop_item 'Non loop string item' 222s _number_item 15.65 222s _planet 'Saturn' 222s _satellite 'Titan' 222s _rings 'True' 222s cf.standard is None 222s ['testa', 'testb', 'testc', 'testd'] 222s Writing testa, 222s Writing testb, 222s Writing testc, 222s Writing testd, 222s All blocks output. 222s Fail value check, match only 0-6 in string 'eca234\x0c\x0baqkadlf' 222s Fail value check, match only 0-30 in string 'so far, ok, but now we have a \x80' 222s cif_core.dic2.3.1 is a DDL1 dictionary 222s WARNING: ValidCifFile will be removed in the next release. 222s cif_core.dic2.3.1 is a DDL1 dictionary 222s WARNING: ValidCifFile will be removed in the next release. 222s cif_core.dic2.3.1 is a DDL1 dictionary 222s WARNING: ValidCifFile will be removed in the next release. 222s cif_core.dic2.3.1 is a DDL1 dictionary 222s WARNING: ValidCifFile will be removed in the next release. 222s cif_core.dic2.3.1 is a DDL1 dictionary 222s WARNING: ValidCifFile will be removed in the next release. 222s cif_core.dic2.3.1 is a DDL1 dictionary 222s WARNING: ValidCifFile will be removed in the next release. 222s cif_core.dic2.3.1 is a DDL1 dictionary 222s WARNING: ValidCifFile will be removed in the next release. 222s cif_core.dic2.3.1 is a DDL1 dictionary 222s WARNING: ValidCifFile will be removed in the next release. 222s Not matched: [] 222s Validating block global, scope Datablock 222s Not matched: ['_this_item_not_dictionary', '_atom_type_not_in_dictionary_people'] 222s Validating block ii, scope Datablock 222s cif_core.dic2.3.1 is a DDL1 dictionary 222s WARNING: ValidCifFile will be removed in the next release. 222s cif_core.dic2.3.1 is a DDL1 dictionary 222s WARNING: ValidCifFile will be removed in the next release. 222s DDL_DIC3.11.05 is a DDLm dictionary 222s Import mode All applied to following frames 222s ['_units.code'] 222s COM_VAL1.4.05 is a DDLm dictionary 222s Import mode All applied to following frames 222s [] 222s Loopable cats:[] 222s Expansion list:{} 222s Expansion cat/obj values: {} 222s Keys for categories{} 222s Added file:///tmp/autopkgtest.Sdh1QQ/build.422/src/dictionaries/templ_enum.cif to cached dictionaries 222s Loopable cats:['dictionary_audit', 'description_example', 'alias', 'category_key', 'dictionary_xref', 'enumeration_set', 'method', 'enumeration_default', 'dictionary_valid'] 222s Expansion list:{} 222s Expansion cat/obj values: {} 222s Keys for categories{'dictionary_audit': [['_dictionary_audit.version']], 'description_example': [['_description_example.case']], 'alias': [['_alias.definition_id']], 'category_key': [['_category_key.name']], 'dictionary_xref': [['_dictionary_xref.code']], 'enumeration_set': [['_enumeration_set.state']], 'method': [['_method.purpose']], 'enumeration_default': [['_enumeration_default.index']], 'dictionary_valid': [['_dictionary_valid.application']]} 222s Doing full dictionary initialisation 222s Target id: _dictionary_valid.application 222s Target id: _import.get 222s Found explicit loop category alias: i for import 222s DDL_DIC3.11.05 is a DDLm dictionary 222s Import mode All applied to following frames 222s ['_units.code'] 222s COM_VAL1.4.05 is a DDLm dictionary 222s Import mode All applied to following frames 222s [] 222s Loopable cats:[] 222s Expansion list:{} 222s Expansion cat/obj values: {} 222s Keys for categories{} 222s Added file:///tmp/autopkgtest.Sdh1QQ/build.422/src/dictionaries/templ_enum.cif to cached dictionaries 222s Loopable cats:['dictionary_audit', 'description_example', 'alias', 'category_key', 'dictionary_xref', 'enumeration_set', 'method', 'enumeration_default', 'dictionary_valid'] 222s Expansion list:{} 222s Expansion cat/obj values: {} 222s Keys for categories{'dictionary_audit': [['_dictionary_audit.version']], 'description_example': [['_description_example.case']], 'alias': [['_alias.definition_id']], 'category_key': [['_category_key.name']], 'dictionary_xref': [['_dictionary_xref.code']], 'enumeration_set': [['_enumeration_set.state']], 'method': [['_method.purpose']], 'enumeration_default': [['_enumeration_default.index']], 'dictionary_valid': [['_dictionary_valid.application']]} 222s Doing full dictionary initialisation 222s Target id: _dictionary_valid.application 222s Target id: _import.get 222s Found explicit loop category alias: i for import 222s {'_enumeration_set.state': [('validate_looping_ddlm', {'result': False, 'bad_items': ['_description.common']}), ('validate_loop_key_ddlm', {'result': True}), ('validate_loop_membership', {'result': True})]} 222s DDL_DIC3.11.05 is a DDLm dictionary 222s Import mode All applied to following frames 222s ['_units.code'] 222s COM_VAL1.4.05 is a DDLm dictionary 222s Import mode All applied to following frames 222s [] 222s Loopable cats:[] 222s Expansion list:{} 222s Expansion cat/obj values: {} 222s Keys for categories{} 222s Added file:///tmp/autopkgtest.Sdh1QQ/build.422/src/dictionaries/templ_enum.cif to cached dictionaries 222s Loopable cats:['dictionary_audit', 'description_example', 'alias', 'category_key', 'dictionary_xref', 'enumeration_set', 'method', 'enumeration_default', 'dictionary_valid'] 222s Expansion list:{} 222s Expansion cat/obj values: {} 222s Keys for categories{'dictionary_audit': [['_dictionary_audit.version']], 'description_example': [['_description_example.case']], 'alias': [['_alias.definition_id']], 'category_key': [['_category_key.name']], 'dictionary_xref': [['_dictionary_xref.code']], 'enumeration_set': [['_enumeration_set.state']], 'method': [['_method.purpose']], 'enumeration_default': [['_enumeration_default.index']], 'dictionary_valid': [['_dictionary_valid.application']]} 222s Doing full dictionary initialisation 222s Target id: _dictionary_valid.application 222s Target id: _import.get 222s Found explicit loop category alias: i for import 222s DDL_DIC3.11.05 is a DDLm dictionary 222s Import mode All applied to following frames 222s ['_units.code'] 222s COM_VAL1.4.05 is a DDLm dictionary 222s Import mode All applied to following frames 222s [] 222s Loopable cats:[] 222s Expansion list:{} 222s Expansion cat/obj values: {} 222s Keys for categories{} 223s Added file:///tmp/autopkgtest.Sdh1QQ/build.422/src/dictionaries/templ_enum.cif to cached dictionaries... 223s Loopable cats:['dictionary_audit', 'description_example', 'alias', 'category_key', 'dictionary_xref', 'enumeration_set', 'method', 'enumeration_default', 'dictionary_valid'] 223s Expansion list:{} 223s Expansion cat/obj values: {} 223s Keys for categories{'dictionary_audit': [['_dictionary_audit.version']], 'description_example': [['_description_example.case']], 'alias': [['_alias.definition_id']], 'category_key': [['_category_key.name']], 'dictionary_xref': [['_dictionary_xref.code']], 'enumeration_set': [['_enumeration_set.state']], 'method': [['_method.purpose']], 'enumeration_default': [['_enumeration_default.index']], 'dictionary_valid': [['_dictionary_valid.application']]} 223s Doing full dictionary initialisation 223s Target id: _dictionary_valid.application 223s Target id: _import.get 223s Found explicit loop category alias: i for import 223s DDL_DIC3.11.05 is a DDLm dictionary 223s Import mode All applied to following frames 223s ['_units.code'] 223s COM_VAL1.4.05 is a DDLm dictionary 223s Import mode All applied to following frames 223s [] 223s Loopable cats:[] 223s Expansion list:{} 223s Expansion cat/obj values: {} 223s Keys for categories{} 223s Added file:///tmp/autopkgtest.Sdh1QQ/build.422/src/dictionaries/templ_enum.cif to cached dictionaries 223s Loopable cats:['dictionary_audit', 'description_example', 'alias', 'category_key', 'dictionary_xref', 'enumeration_set', 'method', 'enumeration_default', 'dictionary_valid'] 223s Expansion list:{} 223s Expansion cat/obj values: {} 223s Keys for categories{'dictionary_audit': [['_dictionary_audit.version']], 'description_example': [['_description_example.case']], 'alias': [['_alias.definition_id']], 'category_key': [['_category_key.name']], 'dictionary_xref': [['_dictionary_xref.code']], 'enumeration_set': [['_enumeration_set.state']], 'method': [['_method.purpose']], 'enumeration_default': [['_enumeration_default.index']], 'dictionary_valid': [['_dictionary_valid.application']]} 223s Doing full dictionary initialisation 223s Target id: _dictionary_valid.application 223s Target id: _import.get 223s Found explicit loop category alias: i for import 223s DDL_DIC3.11.05 is a DDLm dictionary 223s Import mode All applied to following frames 223s ['_units.code'] 223s COM_VAL1.4.05 is a DDLm dictionary 223s Import mode All applied to following frames 223s [] 223s Loopable cats:[] 223s Expansion list:{} 223s Expansion cat/obj values: {} 223s Keys for categories{} 223s Added file:///tmp/autopkgtest.Sdh1QQ/build.422/src/dictionaries/templ_enum.cif to cached dictionaries 223s Loopable cats:['dictionary_audit', 'description_example', 'alias', 'category_key', 'dictionary_xref', 'enumeration_set', 'method', 'enumeration_default', 'dictionary_valid'] 223s Expansion list:{} 223s Expansion cat/obj values: {} 223s Keys for categories{'dictionary_audit': [['_dictionary_audit.version']], 'description_example': [['_description_example.case']], 'alias': [['_alias.definition_id']], 'category_key': [['_category_key.name']], 'dictionary_xref': [['_dictionary_xref.code']], 'enumeration_set': [['_enumeration_set.state']], 'method': [['_method.purpose']], 'enumeration_default': [['_enumeration_default.index']], 'dictionary_valid': [['_dictionary_valid.application']]} 223s Doing full dictionary initialisation 223s Target id: _dictionary_valid.application 223s Target id: _import.get 223s Found explicit loop category alias: i for import 223s CIF_CORE3.0.06 is a DDLm dictionary 223s Import mode All applied to following frames 224s ['_diffrn_refln.counts_bg_1', '_atom_site_aniso.u_33', '_geom_hbond.atom_site_label_d', '_diffrn_orient_matrix.ub_22', '_atom_site.label_component_6', '_diffrn_standard_refln.index_k', '_atom_site_aniso.b_13', '_atom_type.element_symbol', '_geom_contact.atom_site_label_2', '_diffrn_orient_refln.angle_omega', '_reflns.limit_h_min', '_reflns.limit_l_min', '_exptl_crystal_face.diffr_kappa', '_atom_type_scat.hi_ang_fox_c2', '_diffrn_orient_matrix.ub_31', '_atom_site.cartn_x_su', '_geom_torsion.site_symmetry_4', '_atom_site_aniso.u_33_su', '_atom_type_scat.cromer_mann_b2', '_diffrn_orient_refln.angle_kappa', '_diffrn_refln.counts_total', '_atom_site_aniso.b_23_su', '_cell_measurement_refln.index_k', '_diffrn_reflns_transf_matrix.12', '_diffrn_orient_refln.angle_chi', '_atom_site.cartn_y_su', '_cell.length_a', '_diffrn_refln.index_k', '_atom_site_aniso.u_23_su', '_diffrn_orient_matrix.ub_32', '_diffrn_refln.angle_psi', '_atom_site.label_component_4', '_cell_measurement_refln.index_h', '_atom_site_aniso.b_22', '_cell.angle_gamma_su', '_cell_measurement_refln.index_l', '_geom_torsion.atom_site_label_2', '_exptl_crystal_face.diffr_chi', '_geom_angle.site_symmetry_3', '_diffrn_refln.index_h', '_exptl_crystal_face.diffr_psi', '_geom_angle.site_symmetry_1', '_atom_sites_cartn_transform.vec_2', '_cell.angle_beta', '_atom_sites_fract_transform.mat_22', '_atom_site_aniso.b_11_su', '_atom_sites_fract_transform.mat_13', '_reflns.limit_k_min', '_diffrn_reflns_transf_matrix.13', '_geom_bond.atom_site_label_1', '_diffrn_refln.counts_bg_2', '_diffrn_reflns.limit_l_min', '_atom_site_aniso.u_11', '_atom_sites_cartn_transform.mat_11', '_diffrn_orient_matrix.ub_13', '_diffrn_reflns.limit_l_max', '_atom_sites_fract_transform.mat_11', '_display_colour.blue', '_refln.index_l', '_diffrn_orient_refln.angle_psi', '_atom_sites_fract_transform.mat_23', '_atom_type.atomic_mass', '_atom_sites_fract_transform.mat_31', '_geom_angle.atom_site_label_3', '_atom_site_aniso.b_33', '_atom_site_aniso.b_11', '_diffrn_reflns_transf_matrix.11', '_geom_bond.site_symmetry_1', '_atom_site.fract_y_su', '_geom_torsion.atom_site_label_4', '_reflns.limit_l_max', '_atom_site.fract_z_su', '_diffrn_refln.counts_peak', '_space_group.name_h-m_ref', '_atom_site.label_component_2', '_cell.angle_beta_su', '_atom_site_aniso.u_23', '_geom_torsion.site_symmetry_2', '_diffrn_orient_refln.index_l', '_atom_sites_cartn_transform.mat_33', '_geom_torsion.atom_site_label_3', '_atom_site.label_component_1', '_atom_sites_cartn_transform.mat_31', '_geom_angle.atom_site_label_1', '_diffrn_orient_refln.index_k', '_atom_sites_fract_transform.mat_33', '_atom_site_aniso.u_11_su', '_atom_sites_cartn_transform.mat_23', '_cell.length_b_su', '_exptl_crystal_appearance.hue', '_atom_site.label_component_3', '_geom_bond.atom_site_label_2', '_atom_site.fract_z', '_cell.angle_alpha_su', '_diffrn_orient_matrix.ub_11', '_atom_sites_fract_transform.vec_3', '_display_colour.red', '_diffrn_reflns_transf_matrix.31', '_atom_site.fract_y', '_atom_site_aniso.b_13_su', '_geom_torsion.site_symmetry_3', '_diffrn_reflns.limit_h_min', '_diffrn_standard_refln.index_h', '_cell.angle_gamma', '_atom_site_aniso.u_13_su', '_atom_type_scat.hi_ang_fox_c1', '_diffrn_reflns_transf_matrix.22', '_atom_site.label', '_atom_type.electron_count', '_atom_type_scat.cromer_mann_c', '_diffrn_orient_refln.index_h', '_model_site.symop', '_atom_site_aniso.u_22', '_geom_angle.site_symmetry_2', '_atom_site.fract_x', '_atom_type.atomic_number', '_diffrn_orient_matrix.ub_23', '_atom_site.cartn_z', '_atom_sites_fract_transform.mat_12', '_diffrn_orient_matrix.ub_12', '_atom_type_scat.cromer_mann_b1', '_geom_hbond.site_symmetry_h', '_atom_type.display_colour', '_atom_site_aniso.b_12_su', '_diffrn_refln.angle_phi', '_diffrn_refln.angle_theta', '_reflns.limit_h_max', '_geom_torsion.atom_site_label_1', '_atom_type_scat.hi_ang_fox_c0', '_diffrn_source.target', '_geom_torsion.site_symmetry_1', '_geom_hbond.atom_site_label_h', '_diffrn_reflns_transf_matrix.23', '_atom_type_scat.dispersion_imag_mo', '_diffrn_orient_matrix.ub_33', '_atom_site_aniso.b_23', '_exptl_crystal_face.index_h', '_refln.index_k', '_diffrn_refln.counts_net', '_diffrn_orient_matrix.ub_21', '_atom_site.cartn_x', '_atom_sites_cartn_transform.vec_1', '_cell.angle_alpha', '_atom_type_scat.cromer_mann_b4', '_atom_site.fract_x_su', '_geom_hbond.site_symmetry_d', '_atom_sites_cartn_transform.mat_12', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.cromer_mann_a3', '_cell.length_c', '_reflns.limit_k_max', '_exptl_crystal_face.index_k', '_diffrn_reflns_transf_matrix.21', '_diffrn_refln.angle_kappa', '_atom_site_aniso.b_22_su', '_diffrn_orient_refln.angle_theta', '_cell.length_a_su', '_atom_site_aniso.u_12_su', '_atom_type_scat.cromer_mann_a2', '_geom_contact.site_symmetry_1', '_atom_sites_cartn_transform.vec_3', '_atom_type.radius_bond', '_atom_sites_cartn_transform.mat_22', '_atom_site.cartn_y', '_atom_sites_cartn_transform.mat_21', '_atom_type_scat.dispersion_real_cu', '_atom_sites_fract_transform.mat_32', '_geom_contact.atom_site_label_1', '_geom_hbond.site_symmetry_a', '_atom_site_aniso.b_33_su', '_diffrn_refln.angle_chi', '_atom_sites_cartn_transform.mat_32', '_atom_sites_fract_transform.vec_1', '_cell.length_b', '_atom_site.cartn_z_su', '_atom_type_scat.cromer_mann_b3', '_atom_site_aniso.u_13', '_diffrn_refln.index_l', '_diffrn_reflns_transf_matrix.32', '_atom_site_aniso.b_12', '_atom_sites_fract_transform.vec_2', '_atom_type_scat.hi_ang_fox_c3', '_diffrn_orient_refln.angle_phi', '_geom_contact.site_symmetry_2', '_atom_type_scat.cromer_mann_a1', '_diffrn_reflns.limit_k_min', '_display_colour.green', '_refln.index_h', '_atom_type_scat.dispersion_real_mo', '_diffrn_reflns.limit_h_max', '_geom_hbond.atom_site_label_a', '_diffrn_standard_refln.index_l', '_diffrn_refln.angle_omega', '_exptl_crystal_face.diffr_phi', '_atom_sites_cartn_transform.mat_13', '_exptl_crystal_face.index_l', '_model_site.display_colour', '_atom_site_aniso.u_22_su', '_cell.length_c_su', '_diffrn_reflns.limit_k_max', '_space_group.name_schoenflies', '_atom_type_scat.cromer_mann_a4', '_atom_site.label_component_0', '_atom_site.label_component_5', '_atom_site_aniso.u_12', '_geom_bond.site_symmetry_2', '_display_colour.hue', '_diffrn_reflns_transf_matrix.33', '_atom_sites_fract_transform.mat_21'] 224s TEMPL_ATTR1.4.08 is a DDLm dictionary 224s Import mode All applied to following frames 224s [] 224s Loopable cats:[] 224s Expansion list:{} 224s Expansion cat/obj values: {} 224s Keys for categories{} 224s Added file:///tmp/autopkgtest.Sdh1QQ/build.422/src/dictionaries/templ_attr.cif to cached dictionaries 224s COM_VAL1.4.05 is a DDLm dictionary 224s Import mode All applied to following frames 224s [] 224s Loopable cats:[] 224s Expansion list:{} 224s Expansion cat/obj values: {} 224s Keys for categories{} 224s Added file:///tmp/autopkgtest.Sdh1QQ/build.422/src/dictionaries/templ_enum.cif to cached dictionaries 224s Loopable cats:['diffrn_standard_refln', 'diffrn_radiation_wavelength', 'geom_hbond', 'diffrn_orient_refln', 'atom_site_aniso', 'space_group_wyckoff', 'publ_author', 'diffrn_attenuator', 'refine_ls_class', 'publ_manuscript_incl_extra', 'atom_type', 'model_site', 'audit_link', 'reflns_class', 'display_colour', 'valence_ref', 'journal_index', 'reflns_shell', 'publ_body', 'geom_contact', 'citation_author', 'valence_param', 'diffrn_refln', 'atom_type_scat', 'publ_contact_author', 'space_group_symop', 'diffrn_scale_group', 'geom_angle', 'cell_measurement_refln', 'geom_bond', 'chemical_conn_atom', 'reflns_scale', 'chemical_conn_bond', 'geom_torsion', 'exptl_crystal_face', 'citation', 'refln', 'citation_editor', 'audit_contact_author', 'audit_author', 'atom_site', 'diffrn_reflns_class', 'space_group_generator'] 224s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 224s Expansion cat/obj values: {('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12']} 225s Keys for categories{'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'publ_author': [['_publ_author.name']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'refine_ls_class': [['_refine_ls_class.code']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'model_site': [['_model_site.label', '_model_site.symop']], 'audit_link': [['_audit_link.block_code']], 'reflns_class': [['_reflns_class.code']], 'display_colour': [['_display_colour.hue']], 'valence_ref': [['_valence_ref.id']], 'journal_index': [['_journal_index.id']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'publ_body': [['_publ_body.label']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'valence_param': [['_valence_param.id']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'publ_contact_author': [['_publ_contact_author.name']], 'space_group_symop': [['_space_group_symop.id']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'reflns_scale': [['_reflns_scale.group_code']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'citation': [['_citation.id']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'audit_contact_author': [['_audit_contact_author.name']], 'audit_author': [['_audit_author.name']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'space_group_generator': [['_space_group_generator.key']]} 225s CIF_CORE3.0.06 is a DDLm dictionary 225s Import mode contents applied to following frames 225s ['_diffrn_refln.counts_bg_1', '_atom_site_aniso.u_33', '_geom_hbond.atom_site_label_d', '_diffrn_orient_matrix.ub_22', '_atom_site.label_component_6', '_diffrn_standard_refln.index_k', '_atom_site_aniso.b_13', '_atom_type.element_symbol', '_geom_contact.atom_site_label_2', '_diffrn_orient_refln.angle_omega', '_reflns.limit_h_min', '_reflns.limit_l_min', '_exptl_crystal_face.diffr_kappa', '_atom_type_scat.hi_ang_fox_c2', '_diffrn_orient_matrix.ub_31', '_atom_site.cartn_x_su', '_geom_torsion.site_symmetry_4', '_atom_site_aniso.u_33_su', '_atom_type_scat.cromer_mann_b2', '_diffrn_orient_refln.angle_kappa', '_diffrn_refln.counts_total', '_atom_site_aniso.b_23_su', '_cell_measurement_refln.index_k', '_diffrn_reflns_transf_matrix.12', '_diffrn_orient_refln.angle_chi', '_atom_site.cartn_y_su', '_cell.length_a', '_diffrn_refln.index_k', '_atom_site_aniso.u_23_su', '_diffrn_orient_matrix.ub_32', '_diffrn_refln.angle_psi', '_atom_site.label_component_4', '_cell_measurement_refln.index_h', '_atom_site_aniso.b_22', '_cell.angle_gamma_su', '_cell_measurement_refln.index_l', '_geom_torsion.atom_site_label_2', '_exptl_crystal_face.diffr_chi', '_geom_angle.site_symmetry_3', '_diffrn_refln.index_h', '_exptl_crystal_face.diffr_psi', '_geom_angle.site_symmetry_1', '_atom_sites_cartn_transform.vec_2', '_cell.angle_beta', '_atom_sites_fract_transform.mat_22', '_atom_site_aniso.b_11_su', '_atom_sites_fract_transform.mat_13', '_reflns.limit_k_min', '_diffrn_reflns_transf_matrix.13', '_geom_bond.atom_site_label_1', '_diffrn_refln.counts_bg_2', '_diffrn_reflns.limit_l_min', '_atom_site_aniso.u_11', '_atom_sites_cartn_transform.mat_11', '_diffrn_orient_matrix.ub_13', '_diffrn_reflns.limit_l_max', '_atom_sites_fract_transform.mat_11', '_display_colour.blue', '_refln.index_l', '_diffrn_orient_refln.angle_psi', '_atom_sites_fract_transform.mat_23', '_atom_type.atomic_mass', '_atom_sites_fract_transform.mat_31', '_geom_angle.atom_site_label_3', '_atom_site_aniso.b_33', '_atom_site_aniso.b_11', '_diffrn_reflns_transf_matrix.11', '_geom_bond.site_symmetry_1', '_atom_site.fract_y_su', '_geom_torsion.atom_site_label_4', '_reflns.limit_l_max', '_atom_site.fract_z_su', '_diffrn_refln.counts_peak', '_space_group.name_h-m_ref', '_atom_site.label_component_2', '_cell.angle_beta_su', '_atom_site_aniso.u_23', '_geom_torsion.site_symmetry_2', '_diffrn_orient_refln.index_l', '_atom_sites_cartn_transform.mat_33', '_geom_torsion.atom_site_label_3', '_atom_site.label_component_1', '_atom_sites_cartn_transform.mat_31', '_geom_angle.atom_site_label_1', '_diffrn_orient_refln.index_k', '_atom_sites_fract_transform.mat_33', '_atom_site_aniso.u_11_su', '_atom_sites_cartn_transform.mat_23', '_cell.length_b_su', '_exptl_crystal_appearance.hue', '_atom_site.label_component_3', '_geom_bond.atom_site_label_2', '_atom_site.fract_z', '_cell.angle_alpha_su', '_diffrn_orient_matrix.ub_11', '_atom_sites_fract_transform.vec_3', '_display_colour.red', '_diffrn_reflns_transf_matrix.31', '_atom_site.fract_y', '_atom_site_aniso.b_13_su', '_geom_torsion.site_symmetry_3', '_diffrn_reflns.limit_h_min', '_diffrn_standard_refln.index_h', '_cell.angle_gamma', '_atom_site_aniso.u_13_su', '_atom_type_scat.hi_ang_fox_c1', '_diffrn_reflns_transf_matrix.22', '_atom_site.label', '_atom_type.electron_count', '_atom_type_scat.cromer_mann_c', '_diffrn_orient_refln.index_h', '_model_site.symop', '_atom_site_aniso.u_22', '_geom_angle.site_symmetry_2', '_atom_site.fract_x', '_atom_type.atomic_number', '_diffrn_orient_matrix.ub_23', '_atom_site.cartn_z', '_atom_sites_fract_transform.mat_12', '_diffrn_orient_matrix.ub_12', '_atom_type_scat.cromer_mann_b1', '_geom_hbond.site_symmetry_h', '_atom_type.display_colour', '_atom_site_aniso.b_12_su', '_diffrn_refln.angle_phi', '_diffrn_refln.angle_theta', '_reflns.limit_h_max', '_geom_torsion.atom_site_label_1', '_atom_type_scat.hi_ang_fox_c0', '_diffrn_source.target', '_geom_torsion.site_symmetry_1', '_geom_hbond.atom_site_label_h', '_diffrn_reflns_transf_matrix.23', '_atom_type_scat.dispersion_imag_mo', '_diffrn_orient_matrix.ub_33', '_atom_site_aniso.b_23', '_exptl_crystal_face.index_h', '_refln.index_k', '_diffrn_refln.counts_net', '_diffrn_orient_matrix.ub_21', '_atom_site.cartn_x', '_atom_sites_cartn_transform.vec_1', '_cell.angle_alpha', '_atom_type_scat.cromer_mann_b4', '_atom_site.fract_x_su', '_geom_hbond.site_symmetry_d', '_atom_sites_cartn_transform.mat_12', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.cromer_mann_a3', '_cell.length_c', '_reflns.limit_k_max', '_exptl_crystal_face.index_k', '_diffrn_reflns_transf_matrix.21', '_diffrn_refln.angle_kappa', '_atom_site_aniso.b_22_su', '_diffrn_orient_refln.angle_theta', '_cell.length_a_su', '_atom_site_aniso.u_12_su', '_atom_type_scat.cromer_mann_a2', '_geom_contact.site_symmetry_1', '_atom_sites_cartn_transform.vec_3', '_atom_type.radius_bond', '_atom_sites_cartn_transform.mat_22', '_atom_site.cartn_y', '_atom_sites_cartn_transform.mat_21', '_atom_type_scat.dispersion_real_cu', '_atom_sites_fract_transform.mat_32', '_geom_contact.atom_site_label_1', '_geom_hbond.site_symmetry_a', '_atom_site_aniso.b_33_su', '_diffrn_refln.angle_chi', '_atom_sites_cartn_transform.mat_32', '_atom_sites_fract_transform.vec_1', '_cell.length_b', '_atom_site.cartn_z_su', '_atom_type_scat.cromer_mann_b3', '_atom_site_aniso.u_13', '_diffrn_refln.index_l', '_diffrn_reflns_transf_matrix.32', '_atom_site_aniso.b_12', '_atom_sites_fract_transform.vec_2', '_atom_type_scat.hi_ang_fox_c3', '_diffrn_orient_refln.angle_phi', '_geom_contact.site_symmetry_2', '_atom_type_scat.cromer_mann_a1', '_diffrn_reflns.limit_k_min', '_display_colour.green', '_refln.index_h', '_atom_type_scat.dispersion_real_mo', '_diffrn_reflns.limit_h_max', '_geom_hbond.atom_site_label_a', '_diffrn_standard_refln.index_l', '_diffrn_refln.angle_omega', '_exptl_crystal_face.diffr_phi', '_atom_sites_cartn_transform.mat_13', '_exptl_crystal_face.index_l', '_model_site.display_colour', '_atom_site_aniso.u_22_su', '_cell.length_c_su', '_diffrn_reflns.limit_k_max', '_space_group.name_schoenflies', '_atom_type_scat.cromer_mann_a4', '_atom_site.label_component_0', '_atom_site.label_component_5', '_atom_site_aniso.u_12', '_geom_bond.site_symmetry_2', '_display_colour.hue', '_diffrn_reflns_transf_matrix.33', '_atom_sites_fract_transform.mat_21'] 225s Importing following frames in mode contents 225s [('_diffrn_refln.counts_bg_1', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_33', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_geom_hbond.atom_site_label_d', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_22', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_6', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_diffrn_standard_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_13', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_atom_type.element_symbol', [{'save': 'element_symbol', 'file': 'templ_enum.cif'}, {'save': 'ion_to_element', 'file': 'templ_enum.cif'}]), ('_geom_contact.atom_site_label_2', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_omega', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_reflns.limit_h_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_reflns.limit_l_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.diffr_kappa', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.hi_ang_fox_c2', [{'save': 'hi_ang_Fox_coeffs', 'file': 'templ_attr.cif'}, {'save': 'hi_ang_Fox_c2', 'file': 'templ_enum.cif'}]), ('_diffrn_orient_matrix.ub_31', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_x_su', [{'save': 'Cartn_coord_su', 'file': 'templ_attr.cif'}]), ('_geom_torsion.site_symmetry_4', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_33_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_b2', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_b2', 'file': 'templ_enum.cif'}]), ('_diffrn_orient_refln.angle_kappa', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_total', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_23_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_cell_measurement_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.12', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_chi', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_y_su', [{'save': 'Cartn_coord_su', 'file': 'templ_attr.cif'}]), ('_cell.length_a', [{'save': 'cell_length', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_23_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_32', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_psi', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_4', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_cell_measurement_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_22', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_cell.angle_gamma_su', [{'save': 'cell_angle_su', 'file': 'templ_attr.cif'}]), ('_cell_measurement_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_2', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.diffr_chi', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_geom_angle.site_symmetry_3', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.diffr_psi', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_geom_angle.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.vec_2', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_cell.angle_beta', [{'save': 'cell_angle', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_22', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_11_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_13', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_reflns.limit_k_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.13', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_geom_bond.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_bg_2', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_l_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_11', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_11', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_13', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_l_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_11', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_display_colour.blue', [{'save': 'display_colour', 'file': 'templ_attr.cif'}]), ('_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_psi', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_23', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type.atomic_mass', [{'save': 'atomic_mass', 'file': 'templ_enum.cif'}]), ('_atom_sites_fract_transform.mat_31', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_geom_angle.atom_site_label_3', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_33', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_11', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.11', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_geom_bond.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_y_su', [{'save': 'fract_coord_su', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_4', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_reflns.limit_l_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_z_su', [{'save': 'fract_coord_su', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_peak', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_space_group.name_h-m_ref', [{'file': 'templ_enum.cif', 'save': 'H_M_ref'}]), ('_atom_site.label_component_2', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_cell.angle_beta_su', [{'save': 'cell_angle_su', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_23', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_geom_torsion.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_33', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_3', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_1', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_31', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_geom_angle.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_33', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_11_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_23', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_cell.length_b_su', [{'save': 'cell_length_su', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_appearance.hue', [{'save': 'colour_RGB', 'file': 'templ_enum.cif'}]), ('_atom_site.label_component_3', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_geom_bond.atom_site_label_2', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_z', [{'save': 'fract_coord', 'file': 'templ_attr.cif'}]), ('_cell.angle_alpha_su', [{'save': 'cell_angle_su', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_11', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.vec_3', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_display_colour.red', [{'save': 'display_colour', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.31', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_y', [{'save': 'fract_coord', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_13_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_geom_torsion.site_symmetry_3', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_h_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_standard_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_cell.angle_gamma', [{'save': 'cell_angle', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_13_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.hi_ang_fox_c1', [{'save': 'hi_ang_Fox_coeffs', 'file': 'templ_attr.cif'}, {'save': 'hi_ang_Fox_c1', 'file': 'templ_enum.cif'}]), ('_diffrn_reflns_transf_matrix.22', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.label', [{'save': 'atom_site_label', 'file': 'templ_attr.cif'}]), ('_atom_type.electron_count', [{'save': 'electron_count', 'file': 'templ_enum.cif'}]), ('_atom_type_scat.cromer_mann_c', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_c', 'file': 'templ_enum.cif'}]), ('_diffrn_orient_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_model_site.symop', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_22', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_geom_angle.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_x', [{'save': 'fract_coord', 'file': 'templ_attr.cif'}]), ('_atom_type.atomic_number', [{'save': 'atomic_number', 'file': 'templ_enum.cif'}]), ('_diffrn_orient_matrix.ub_23', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_z', [{'save': 'Cartn_coord', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_12', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_12', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_b1', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_b1', 'file': 'templ_enum.cif'}]), ('_geom_hbond.site_symmetry_h', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_type.display_colour', [{'save': 'colour_rgb', 'file': 'templ_enum.cif'}, {'save': 'colour_hue', 'file': 'templ_enum.cif'}]), ('_atom_site_aniso.b_12_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_phi', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_theta', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_reflns.limit_h_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.hi_ang_fox_c0', [{'save': 'hi_ang_Fox_coeffs', 'file': 'templ_attr.cif'}, {'save': 'hi_ang_Fox_c0', 'file': 'templ_enum.cif'}]), ('_diffrn_source.target', [{'save': 'element_symbol', 'file': 'templ_enum.cif'}]), ('_geom_torsion.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_geom_hbond.atom_site_label_h', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.23', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.dispersion_imag_mo', [{'save': 'dispersion_imag_mo', 'file': 'templ_enum.cif'}]), ('_diffrn_orient_matrix.ub_33', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_23', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_net', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_21', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_x', [{'save': 'Cartn_coord', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.vec_1', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_cell.angle_alpha', [{'save': 'cell_angle', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_b4', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_b4', 'file': 'templ_enum.cif'}]), ('_atom_site.fract_x_su', [{'save': 'fract_coord_su', 'file': 'templ_attr.cif'}]), ('_geom_hbond.site_symmetry_d', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_12', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.dispersion_imag_cu', [{'save': 'dispersion_imag_cu', 'file': 'templ_enum.cif'}]), ('_atom_type_scat.cromer_mann_a3', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_a3', 'file': 'templ_enum.cif'}]), ('_cell.length_c', [{'save': 'cell_length', 'file': 'templ_attr.cif'}]), ('_reflns.limit_k_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.21', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_kappa', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_22_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_theta', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_cell.length_a_su', [{'save': 'cell_length_su', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_12_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_a2', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_a2', 'file': 'templ_enum.cif'}]), ('_geom_contact.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.vec_3', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type.radius_bond', [{'save': 'radius_bond', 'file': 'templ_enum.cif'}]), ('_atom_sites_cartn_transform.mat_22', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_y', [{'save': 'Cartn_coord', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_21', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.dispersion_real_cu', [{'save': 'dispersion_real_cu', 'file': 'templ_enum.cif'}]), ('_atom_sites_fract_transform.mat_32', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_geom_contact.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_geom_hbond.site_symmetry_a', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_33_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_chi', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_32', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.vec_1', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_cell.length_b', [{'save': 'cell_length', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_z_su', [{'save': 'Cartn_coord_su', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_b3', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_b3', 'file': 'templ_enum.cif'}]), ('_atom_site_aniso.u_13', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.32', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_12', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.vec_2', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.hi_ang_fox_c3', [{'save': 'hi_ang_Fox_coeffs', 'file': 'templ_attr.cif'}, {'save': 'hi_ang_Fox_c3', 'file': 'templ_enum.cif'}]), ('_diffrn_orient_refln.angle_phi', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_geom_contact.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_a1', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_a1', 'file': 'templ_enum.cif'}]), ('_diffrn_reflns.limit_k_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_display_colour.green', [{'save': 'display_colour', 'file': 'templ_attr.cif'}]), ('_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.dispersion_real_mo', [{'save': 'dispersion_real_mo', 'file': 'templ_enum.cif'}]), ('_diffrn_reflns.limit_h_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_hbond.atom_site_label_a', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_diffrn_standard_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_omega', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.diffr_phi', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_13', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_model_site.display_colour', [{'save': 'colour_RGB', 'file': 'templ_enum.cif'}, {'save': 'colour_hue', 'file': 'templ_enum.cif'}]), ('_atom_site_aniso.u_22_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_cell.length_c_su', [{'save': 'cell_length_su', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_k_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_space_group.name_schoenflies', [{'file': 'templ_enum.cif', 'save': 'Schoenflies'}]), ('_atom_type_scat.cromer_mann_a4', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_a4', 'file': 'templ_enum.cif'}]), ('_atom_site.label_component_0', [{'save': 'label_component', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_5', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_12', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_geom_bond.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_display_colour.hue', [{'save': 'colour_RGB', 'file': 'templ_enum.cif'}]), ('_diffrn_reflns_transf_matrix.33', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_21', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}])] 225s TEMPL_ATTR1.4.08 is a DDLm dictionary 225s Import mode contents applied to following frames 225s [] 225s Importing following frames in mode contents 225s [] 225s Loopable cats:[] 225s Expansion list:{} 225s Expansion cat/obj values: {} 225s Keys for categories{} 225s Added file:///tmp/autopkgtest.Sdh1QQ/build.422/src/dictionaries/templ_attr.cif to cached dictionaries 225s COM_VAL1.4.05 is a DDLm dictionary 225s Import mode contents applied to following frames 225s [] 225s Importing following frames in mode contents 225s [] 225s Loopable cats:[] 225s Expansion list:{} 225s Expansion cat/obj values: {} 225s Keys for categories{} 225s Added file:///tmp/autopkgtest.Sdh1QQ/build.422/src/dictionaries/templ_enum.cif to cached dictionaries 225s Loopable cats:['diffrn_standard_refln', 'diffrn_radiation_wavelength', 'geom_hbond', 'diffrn_orient_refln', 'atom_site_aniso', 'space_group_wyckoff', 'publ_author', 'diffrn_attenuator', 'refine_ls_class', 'publ_manuscript_incl_extra', 'atom_type', 'model_site', 'audit_link', 'reflns_class', 'display_colour', 'valence_ref', 'journal_index', 'reflns_shell', 'publ_body', 'geom_contact', 'citation_author', 'valence_param', 'diffrn_refln', 'atom_type_scat', 'publ_contact_author', 'space_group_symop', 'diffrn_scale_group', 'geom_angle', 'cell_measurement_refln', 'geom_bond', 'chemical_conn_atom', 'reflns_scale', 'chemical_conn_bond', 'geom_torsion', 'exptl_crystal_face', 'citation', 'refln', 'citation_editor', 'audit_contact_author', 'audit_author', 'atom_site', 'diffrn_reflns_class', 'space_group_generator'] 225s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 225s Expansion cat/obj values: {('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12']} 227s Keys for categories{'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'publ_author': [['_publ_author.name']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'refine_ls_class': [['_refine_ls_class.code']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'model_site': [['_model_site.label', '_model_site.symop']], 'audit_link': [['_audit_link.block_code']], 'reflns_class': [['_reflns_class.code']], 'display_colour': [['_display_colour.hue']], 'valence_ref': [['_valence_ref.id']], 'journal_index': [['_journal_index.id']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'publ_body': [['_publ_body.label']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'valence_param': [['_valence_param.id']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'publ_contact_author': [['_publ_contact_author.name']], 'space_group_symop': [['_space_group_symop.id']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'reflns_scale': [['_reflns_scale.group_code']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'citation': [['_citation.id']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'audit_contact_author': [['_audit_contact_author.name']], 'audit_author': [['_audit_author.name']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'space_group_generator': [['_space_group_generator.key']]}. 227s CIF_CORE3.0.06 is a DDLm dictionary 227s Import mode All applied to following frames 227s ['_diffrn_refln.counts_bg_1', '_atom_site_aniso.u_33', '_geom_hbond.atom_site_label_d', '_diffrn_orient_matrix.ub_22', '_atom_site.label_component_6', '_diffrn_standard_refln.index_k', '_atom_site_aniso.b_13', '_atom_type.element_symbol', '_geom_contact.atom_site_label_2', '_diffrn_orient_refln.angle_omega', '_reflns.limit_h_min', '_reflns.limit_l_min', '_exptl_crystal_face.diffr_kappa', '_atom_type_scat.hi_ang_fox_c2', '_diffrn_orient_matrix.ub_31', '_atom_site.cartn_x_su', '_geom_torsion.site_symmetry_4', '_atom_site_aniso.u_33_su', '_atom_type_scat.cromer_mann_b2', '_diffrn_orient_refln.angle_kappa', '_diffrn_refln.counts_total', '_atom_site_aniso.b_23_su', '_cell_measurement_refln.index_k', '_diffrn_reflns_transf_matrix.12', '_diffrn_orient_refln.angle_chi', '_atom_site.cartn_y_su', '_cell.length_a', '_diffrn_refln.index_k', '_atom_site_aniso.u_23_su', '_diffrn_orient_matrix.ub_32', '_diffrn_refln.angle_psi', '_atom_site.label_component_4', '_cell_measurement_refln.index_h', '_atom_site_aniso.b_22', '_cell.angle_gamma_su', '_cell_measurement_refln.index_l', '_geom_torsion.atom_site_label_2', '_exptl_crystal_face.diffr_chi', '_geom_angle.site_symmetry_3', '_diffrn_refln.index_h', '_exptl_crystal_face.diffr_psi', '_geom_angle.site_symmetry_1', '_atom_sites_cartn_transform.vec_2', '_cell.angle_beta', '_atom_sites_fract_transform.mat_22', '_atom_site_aniso.b_11_su', '_atom_sites_fract_transform.mat_13', '_reflns.limit_k_min', '_diffrn_reflns_transf_matrix.13', '_geom_bond.atom_site_label_1', '_diffrn_refln.counts_bg_2', '_diffrn_reflns.limit_l_min', '_atom_site_aniso.u_11', '_atom_sites_cartn_transform.mat_11', '_diffrn_orient_matrix.ub_13', '_diffrn_reflns.limit_l_max', '_atom_sites_fract_transform.mat_11', '_display_colour.blue', '_refln.index_l', '_diffrn_orient_refln.angle_psi', '_atom_sites_fract_transform.mat_23', '_atom_type.atomic_mass', '_atom_sites_fract_transform.mat_31', '_geom_angle.atom_site_label_3', '_atom_site_aniso.b_33', '_atom_site_aniso.b_11', '_diffrn_reflns_transf_matrix.11', '_geom_bond.site_symmetry_1', '_atom_site.fract_y_su', '_geom_torsion.atom_site_label_4', '_reflns.limit_l_max', '_atom_site.fract_z_su', '_diffrn_refln.counts_peak', '_space_group.name_h-m_ref', '_atom_site.label_component_2', '_cell.angle_beta_su', '_atom_site_aniso.u_23', '_geom_torsion.site_symmetry_2', '_diffrn_orient_refln.index_l', '_atom_sites_cartn_transform.mat_33', '_geom_torsion.atom_site_label_3', '_atom_site.label_component_1', '_atom_sites_cartn_transform.mat_31', '_geom_angle.atom_site_label_1', '_diffrn_orient_refln.index_k', '_atom_sites_fract_transform.mat_33', '_atom_site_aniso.u_11_su', '_atom_sites_cartn_transform.mat_23', '_cell.length_b_su', '_exptl_crystal_appearance.hue', '_atom_site.label_component_3', '_geom_bond.atom_site_label_2', '_atom_site.fract_z', '_cell.angle_alpha_su', '_diffrn_orient_matrix.ub_11', '_atom_sites_fract_transform.vec_3', '_display_colour.red', '_diffrn_reflns_transf_matrix.31', '_atom_site.fract_y', '_atom_site_aniso.b_13_su', '_geom_torsion.site_symmetry_3', '_diffrn_reflns.limit_h_min', '_diffrn_standard_refln.index_h', '_cell.angle_gamma', '_atom_site_aniso.u_13_su', '_atom_type_scat.hi_ang_fox_c1', '_diffrn_reflns_transf_matrix.22', '_atom_site.label', '_atom_type.electron_count', '_atom_type_scat.cromer_mann_c', '_diffrn_orient_refln.index_h', '_model_site.symop', '_atom_site_aniso.u_22', '_geom_angle.site_symmetry_2', '_atom_site.fract_x', '_atom_type.atomic_number', '_diffrn_orient_matrix.ub_23', '_atom_site.cartn_z', '_atom_sites_fract_transform.mat_12', '_diffrn_orient_matrix.ub_12', '_atom_type_scat.cromer_mann_b1', '_geom_hbond.site_symmetry_h', '_atom_type.display_colour', '_atom_site_aniso.b_12_su', '_diffrn_refln.angle_phi', '_diffrn_refln.angle_theta', '_reflns.limit_h_max', '_geom_torsion.atom_site_label_1', '_atom_type_scat.hi_ang_fox_c0', '_diffrn_source.target', '_geom_torsion.site_symmetry_1', '_geom_hbond.atom_site_label_h', '_diffrn_reflns_transf_matrix.23', '_atom_type_scat.dispersion_imag_mo', '_diffrn_orient_matrix.ub_33', '_atom_site_aniso.b_23', '_exptl_crystal_face.index_h', '_refln.index_k', '_diffrn_refln.counts_net', '_diffrn_orient_matrix.ub_21', '_atom_site.cartn_x', '_atom_sites_cartn_transform.vec_1', '_cell.angle_alpha', '_atom_type_scat.cromer_mann_b4', '_atom_site.fract_x_su', '_geom_hbond.site_symmetry_d', '_atom_sites_cartn_transform.mat_12', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.cromer_mann_a3', '_cell.length_c', '_reflns.limit_k_max', '_exptl_crystal_face.index_k', '_diffrn_reflns_transf_matrix.21', '_diffrn_refln.angle_kappa', '_atom_site_aniso.b_22_su', '_diffrn_orient_refln.angle_theta', '_cell.length_a_su', '_atom_site_aniso.u_12_su', '_atom_type_scat.cromer_mann_a2', '_geom_contact.site_symmetry_1', '_atom_sites_cartn_transform.vec_3', '_atom_type.radius_bond', '_atom_sites_cartn_transform.mat_22', '_atom_site.cartn_y', '_atom_sites_cartn_transform.mat_21', '_atom_type_scat.dispersion_real_cu', '_atom_sites_fract_transform.mat_32', '_geom_contact.atom_site_label_1', '_geom_hbond.site_symmetry_a', '_atom_site_aniso.b_33_su', '_diffrn_refln.angle_chi', '_atom_sites_cartn_transform.mat_32', '_atom_sites_fract_transform.vec_1', '_cell.length_b', '_atom_site.cartn_z_su', '_atom_type_scat.cromer_mann_b3', '_atom_site_aniso.u_13', '_diffrn_refln.index_l', '_diffrn_reflns_transf_matrix.32', '_atom_site_aniso.b_12', '_atom_sites_fract_transform.vec_2', '_atom_type_scat.hi_ang_fox_c3', '_diffrn_orient_refln.angle_phi', '_geom_contact.site_symmetry_2', '_atom_type_scat.cromer_mann_a1', '_diffrn_reflns.limit_k_min', '_display_colour.green', '_refln.index_h', '_atom_type_scat.dispersion_real_mo', '_diffrn_reflns.limit_h_max', '_geom_hbond.atom_site_label_a', '_diffrn_standard_refln.index_l', '_diffrn_refln.angle_omega', '_exptl_crystal_face.diffr_phi', '_atom_sites_cartn_transform.mat_13', '_exptl_crystal_face.index_l', '_model_site.display_colour', '_atom_site_aniso.u_22_su', '_cell.length_c_su', '_diffrn_reflns.limit_k_max', '_space_group.name_schoenflies', '_atom_type_scat.cromer_mann_a4', '_atom_site.label_component_0', '_atom_site.label_component_5', '_atom_site_aniso.u_12', '_geom_bond.site_symmetry_2', '_display_colour.hue', '_diffrn_reflns_transf_matrix.33', '_atom_sites_fract_transform.mat_21'] 227s TEMPL_ATTR1.4.08 is a DDLm dictionary 227s Import mode All applied to following frames 227s [] 227s Loopable cats:[] 227s Expansion list:{} 227s Expansion cat/obj values: {} 227s Keys for categories{} 227s Added file:///tmp/autopkgtest.Sdh1QQ/build.422/src/dictionaries/templ_attr.cif to cached dictionaries 227s COM_VAL1.4.05 is a DDLm dictionary 227s Import mode All applied to following frames 227s [] 227s Loopable cats:[] 227s Expansion list:{} 227s Expansion cat/obj values: {} 227s Keys for categories{} 227s Added file:///tmp/autopkgtest.Sdh1QQ/build.422/src/dictionaries/templ_enum.cif to cached dictionaries 227s Loopable cats:['diffrn_standard_refln', 'diffrn_radiation_wavelength', 'geom_hbond', 'diffrn_orient_refln', 'atom_site_aniso', 'space_group_wyckoff', 'publ_author', 'diffrn_attenuator', 'refine_ls_class', 'publ_manuscript_incl_extra', 'atom_type', 'model_site', 'audit_link', 'reflns_class', 'display_colour', 'valence_ref', 'journal_index', 'reflns_shell', 'publ_body', 'geom_contact', 'citation_author', 'valence_param', 'diffrn_refln', 'atom_type_scat', 'publ_contact_author', 'space_group_symop', 'diffrn_scale_group', 'geom_angle', 'cell_measurement_refln', 'geom_bond', 'chemical_conn_atom', 'reflns_scale', 'chemical_conn_bond', 'geom_torsion', 'exptl_crystal_face', 'citation', 'refln', 'citation_editor', 'audit_contact_author', 'audit_author', 'atom_site', 'diffrn_reflns_class', 'space_group_generator'] 227s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 228s Expansion cat/obj values: {('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12']} 228s Keys for categories{'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'publ_author': [['_publ_author.name']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'refine_ls_class': [['_refine_ls_class.code']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'model_site': [['_model_site.label', '_model_site.symop']], 'audit_link': [['_audit_link.block_code']], 'reflns_class': [['_reflns_class.code']], 'display_colour': [['_display_colour.hue']], 'valence_ref': [['_valence_ref.id']], 'journal_index': [['_journal_index.id']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'publ_body': [['_publ_body.label']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'valence_param': [['_valence_param.id']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'publ_contact_author': [['_publ_contact_author.name']], 'space_group_symop': [['_space_group_symop.id']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'reflns_scale': [['_reflns_scale.group_code']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'citation': [['_citation.id']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'audit_contact_author': [['_audit_contact_author.name']], 'audit_author': [['_audit_author.name']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'space_group_generator': [['_space_group_generator.key']]} 228s CIF_CORE3.0.06 is a DDLm dictionary 228s Import mode contents applied to following frames 228s ['_diffrn_refln.counts_bg_1', '_atom_site_aniso.u_33', '_geom_hbond.atom_site_label_d', '_diffrn_orient_matrix.ub_22', '_atom_site.label_component_6', '_diffrn_standard_refln.index_k', '_atom_site_aniso.b_13', '_atom_type.element_symbol', '_geom_contact.atom_site_label_2', '_diffrn_orient_refln.angle_omega', '_reflns.limit_h_min', '_reflns.limit_l_min', '_exptl_crystal_face.diffr_kappa', '_atom_type_scat.hi_ang_fox_c2', '_diffrn_orient_matrix.ub_31', '_atom_site.cartn_x_su', '_geom_torsion.site_symmetry_4', '_atom_site_aniso.u_33_su', '_atom_type_scat.cromer_mann_b2', '_diffrn_orient_refln.angle_kappa', '_diffrn_refln.counts_total', '_atom_site_aniso.b_23_su', '_cell_measurement_refln.index_k', '_diffrn_reflns_transf_matrix.12', '_diffrn_orient_refln.angle_chi', '_atom_site.cartn_y_su', '_cell.length_a', '_diffrn_refln.index_k', '_atom_site_aniso.u_23_su', '_diffrn_orient_matrix.ub_32', '_diffrn_refln.angle_psi', '_atom_site.label_component_4', '_cell_measurement_refln.index_h', '_atom_site_aniso.b_22', '_cell.angle_gamma_su', '_cell_measurement_refln.index_l', '_geom_torsion.atom_site_label_2', '_exptl_crystal_face.diffr_chi', '_geom_angle.site_symmetry_3', '_diffrn_refln.index_h', '_exptl_crystal_face.diffr_psi', '_geom_angle.site_symmetry_1', '_atom_sites_cartn_transform.vec_2', '_cell.angle_beta', '_atom_sites_fract_transform.mat_22', '_atom_site_aniso.b_11_su', '_atom_sites_fract_transform.mat_13', '_reflns.limit_k_min', '_diffrn_reflns_transf_matrix.13', '_geom_bond.atom_site_label_1', '_diffrn_refln.counts_bg_2', '_diffrn_reflns.limit_l_min', '_atom_site_aniso.u_11', '_atom_sites_cartn_transform.mat_11', '_diffrn_orient_matrix.ub_13', '_diffrn_reflns.limit_l_max', '_atom_sites_fract_transform.mat_11', '_display_colour.blue', '_refln.index_l', '_diffrn_orient_refln.angle_psi', '_atom_sites_fract_transform.mat_23', '_atom_type.atomic_mass', '_atom_sites_fract_transform.mat_31', '_geom_angle.atom_site_label_3', '_atom_site_aniso.b_33', '_atom_site_aniso.b_11', '_diffrn_reflns_transf_matrix.11', '_geom_bond.site_symmetry_1', '_atom_site.fract_y_su', '_geom_torsion.atom_site_label_4', '_reflns.limit_l_max', '_atom_site.fract_z_su', '_diffrn_refln.counts_peak', '_space_group.name_h-m_ref', '_atom_site.label_component_2', '_cell.angle_beta_su', '_atom_site_aniso.u_23', '_geom_torsion.site_symmetry_2', '_diffrn_orient_refln.index_l', '_atom_sites_cartn_transform.mat_33', '_geom_torsion.atom_site_label_3', '_atom_site.label_component_1', '_atom_sites_cartn_transform.mat_31', '_geom_angle.atom_site_label_1', '_diffrn_orient_refln.index_k', '_atom_sites_fract_transform.mat_33', '_atom_site_aniso.u_11_su', '_atom_sites_cartn_transform.mat_23', '_cell.length_b_su', '_exptl_crystal_appearance.hue', '_atom_site.label_component_3', '_geom_bond.atom_site_label_2', '_atom_site.fract_z', '_cell.angle_alpha_su', '_diffrn_orient_matrix.ub_11', '_atom_sites_fract_transform.vec_3', '_display_colour.red', '_diffrn_reflns_transf_matrix.31', '_atom_site.fract_y', '_atom_site_aniso.b_13_su', '_geom_torsion.site_symmetry_3', '_diffrn_reflns.limit_h_min', '_diffrn_standard_refln.index_h', '_cell.angle_gamma', '_atom_site_aniso.u_13_su', '_atom_type_scat.hi_ang_fox_c1', '_diffrn_reflns_transf_matrix.22', '_atom_site.label', '_atom_type.electron_count', '_atom_type_scat.cromer_mann_c', '_diffrn_orient_refln.index_h', '_model_site.symop', '_atom_site_aniso.u_22', '_geom_angle.site_symmetry_2', '_atom_site.fract_x', '_atom_type.atomic_number', '_diffrn_orient_matrix.ub_23', '_atom_site.cartn_z', '_atom_sites_fract_transform.mat_12', '_diffrn_orient_matrix.ub_12', '_atom_type_scat.cromer_mann_b1', '_geom_hbond.site_symmetry_h', '_atom_type.display_colour', '_atom_site_aniso.b_12_su', '_diffrn_refln.angle_phi', '_diffrn_refln.angle_theta', '_reflns.limit_h_max', '_geom_torsion.atom_site_label_1', '_atom_type_scat.hi_ang_fox_c0', '_diffrn_source.target', '_geom_torsion.site_symmetry_1', '_geom_hbond.atom_site_label_h', '_diffrn_reflns_transf_matrix.23', '_atom_type_scat.dispersion_imag_mo', '_diffrn_orient_matrix.ub_33', '_atom_site_aniso.b_23', '_exptl_crystal_face.index_h', '_refln.index_k', '_diffrn_refln.counts_net', '_diffrn_orient_matrix.ub_21', '_atom_site.cartn_x', '_atom_sites_cartn_transform.vec_1', '_cell.angle_alpha', '_atom_type_scat.cromer_mann_b4', '_atom_site.fract_x_su', '_geom_hbond.site_symmetry_d', '_atom_sites_cartn_transform.mat_12', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.cromer_mann_a3', '_cell.length_c', '_reflns.limit_k_max', '_exptl_crystal_face.index_k', '_diffrn_reflns_transf_matrix.21', '_diffrn_refln.angle_kappa', '_atom_site_aniso.b_22_su', '_diffrn_orient_refln.angle_theta', '_cell.length_a_su', '_atom_site_aniso.u_12_su', '_atom_type_scat.cromer_mann_a2', '_geom_contact.site_symmetry_1', '_atom_sites_cartn_transform.vec_3', '_atom_type.radius_bond', '_atom_sites_cartn_transform.mat_22', '_atom_site.cartn_y', '_atom_sites_cartn_transform.mat_21', '_atom_type_scat.dispersion_real_cu', '_atom_sites_fract_transform.mat_32', '_geom_contact.atom_site_label_1', '_geom_hbond.site_symmetry_a', '_atom_site_aniso.b_33_su', '_diffrn_refln.angle_chi', '_atom_sites_cartn_transform.mat_32', '_atom_sites_fract_transform.vec_1', '_cell.length_b', '_atom_site.cartn_z_su', '_atom_type_scat.cromer_mann_b3', '_atom_site_aniso.u_13', '_diffrn_refln.index_l', '_diffrn_reflns_transf_matrix.32', '_atom_site_aniso.b_12', '_atom_sites_fract_transform.vec_2', '_atom_type_scat.hi_ang_fox_c3', '_diffrn_orient_refln.angle_phi', '_geom_contact.site_symmetry_2', '_atom_type_scat.cromer_mann_a1', '_diffrn_reflns.limit_k_min', '_display_colour.green', '_refln.index_h', '_atom_type_scat.dispersion_real_mo', '_diffrn_reflns.limit_h_max', '_geom_hbond.atom_site_label_a', '_diffrn_standard_refln.index_l', '_diffrn_refln.angle_omega', '_exptl_crystal_face.diffr_phi', '_atom_sites_cartn_transform.mat_13', '_exptl_crystal_face.index_l', '_model_site.display_colour', '_atom_site_aniso.u_22_su', '_cell.length_c_su', '_diffrn_reflns.limit_k_max', '_space_group.name_schoenflies', '_atom_type_scat.cromer_mann_a4', '_atom_site.label_component_0', '_atom_site.label_component_5', '_atom_site_aniso.u_12', '_geom_bond.site_symmetry_2', '_display_colour.hue', '_diffrn_reflns_transf_matrix.33', '_atom_sites_fract_transform.mat_21'] 228s Importing following frames in mode contents 228s [('_diffrn_refln.counts_bg_1', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_33', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_geom_hbond.atom_site_label_d', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_22', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_6', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_diffrn_standard_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_13', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_atom_type.element_symbol', [{'save': 'element_symbol', 'file': 'templ_enum.cif'}, {'save': 'ion_to_element', 'file': 'templ_enum.cif'}]), ('_geom_contact.atom_site_label_2', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_omega', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_reflns.limit_h_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_reflns.limit_l_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.diffr_kappa', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.hi_ang_fox_c2', [{'save': 'hi_ang_Fox_coeffs', 'file': 'templ_attr.cif'}, {'save': 'hi_ang_Fox_c2', 'file': 'templ_enum.cif'}]), ('_diffrn_orient_matrix.ub_31', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_x_su', [{'save': 'Cartn_coord_su', 'file': 'templ_attr.cif'}]), ('_geom_torsion.site_symmetry_4', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_33_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_b2', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_b2', 'file': 'templ_enum.cif'}]), ('_diffrn_orient_refln.angle_kappa', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_total', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_23_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_cell_measurement_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.12', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_chi', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_y_su', [{'save': 'Cartn_coord_su', 'file': 'templ_attr.cif'}]), ('_cell.length_a', [{'save': 'cell_length', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_23_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_32', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_psi', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_4', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_cell_measurement_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_22', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_cell.angle_gamma_su', [{'save': 'cell_angle_su', 'file': 'templ_attr.cif'}]), ('_cell_measurement_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_2', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.diffr_chi', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_geom_angle.site_symmetry_3', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.diffr_psi', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_geom_angle.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.vec_2', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_cell.angle_beta', [{'save': 'cell_angle', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_22', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_11_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_13', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_reflns.limit_k_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.13', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_geom_bond.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_bg_2', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_l_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_11', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_11', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_13', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_l_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_11', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_display_colour.blue', [{'save': 'display_colour', 'file': 'templ_attr.cif'}]), ('_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_psi', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_23', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type.atomic_mass', [{'save': 'atomic_mass', 'file': 'templ_enum.cif'}]), ('_atom_sites_fract_transform.mat_31', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_geom_angle.atom_site_label_3', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_33', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_11', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.11', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_geom_bond.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_y_su', [{'save': 'fract_coord_su', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_4', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_reflns.limit_l_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_z_su', [{'save': 'fract_coord_su', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_peak', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_space_group.name_h-m_ref', [{'file': 'templ_enum.cif', 'save': 'H_M_ref'}]), ('_atom_site.label_component_2', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_cell.angle_beta_su', [{'save': 'cell_angle_su', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_23', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_geom_torsion.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_33', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_3', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_1', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_31', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_geom_angle.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_33', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_11_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_23', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_cell.length_b_su', [{'save': 'cell_length_su', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_appearance.hue', [{'save': 'colour_RGB', 'file': 'templ_enum.cif'}]), ('_atom_site.label_component_3', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_geom_bond.atom_site_label_2', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_z', [{'save': 'fract_coord', 'file': 'templ_attr.cif'}]), ('_cell.angle_alpha_su', [{'save': 'cell_angle_su', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_11', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.vec_3', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_display_colour.red', [{'save': 'display_colour', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.31', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_y', [{'save': 'fract_coord', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_13_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_geom_torsion.site_symmetry_3', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_h_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_standard_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_cell.angle_gamma', [{'save': 'cell_angle', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_13_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.hi_ang_fox_c1', [{'save': 'hi_ang_Fox_coeffs', 'file': 'templ_attr.cif'}, {'save': 'hi_ang_Fox_c1', 'file': 'templ_enum.cif'}]), ('_diffrn_reflns_transf_matrix.22', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.label', [{'save': 'atom_site_label', 'file': 'templ_attr.cif'}]), ('_atom_type.electron_count', [{'save': 'electron_count', 'file': 'templ_enum.cif'}]), ('_atom_type_scat.cromer_mann_c', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_c', 'file': 'templ_enum.cif'}]), ('_diffrn_orient_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_model_site.symop', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_22', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_geom_angle.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_x', [{'save': 'fract_coord', 'file': 'templ_attr.cif'}]), ('_atom_type.atomic_number', [{'save': 'atomic_number', 'file': 'templ_enum.cif'}]), ('_diffrn_orient_matrix.ub_23', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_z', [{'save': 'Cartn_coord', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_12', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_12', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_b1', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_b1', 'file': 'templ_enum.cif'}]), ('_geom_hbond.site_symmetry_h', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_type.display_colour', [{'save': 'colour_rgb', 'file': 'templ_enum.cif'}, {'save': 'colour_hue', 'file': 'templ_enum.cif'}]), ('_atom_site_aniso.b_12_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_phi', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_theta', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_reflns.limit_h_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.hi_ang_fox_c0', [{'save': 'hi_ang_Fox_coeffs', 'file': 'templ_attr.cif'}, {'save': 'hi_ang_Fox_c0', 'file': 'templ_enum.cif'}]), ('_diffrn_source.target', [{'save': 'element_symbol', 'file': 'templ_enum.cif'}]), ('_geom_torsion.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_geom_hbond.atom_site_label_h', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.23', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.dispersion_imag_mo', [{'save': 'dispersion_imag_mo', 'file': 'templ_enum.cif'}]), ('_diffrn_orient_matrix.ub_33', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_23', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_net', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_21', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_x', [{'save': 'Cartn_coord', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.vec_1', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_cell.angle_alpha', [{'save': 'cell_angle', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_b4', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_b4', 'file': 'templ_enum.cif'}]), ('_atom_site.fract_x_su', [{'save': 'fract_coord_su', 'file': 'templ_attr.cif'}]), ('_geom_hbond.site_symmetry_d', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_12', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.dispersion_imag_cu', [{'save': 'dispersion_imag_cu', 'file': 'templ_enum.cif'}]), ('_atom_type_scat.cromer_mann_a3', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_a3', 'file': 'templ_enum.cif'}]), ('_cell.length_c', [{'save': 'cell_length', 'file': 'templ_attr.cif'}]), ('_reflns.limit_k_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.21', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_kappa', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_22_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_theta', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_cell.length_a_su', [{'save': 'cell_length_su', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_12_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_a2', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_a2', 'file': 'templ_enum.cif'}]), ('_geom_contact.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.vec_3', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type.radius_bond', [{'save': 'radius_bond', 'file': 'templ_enum.cif'}]), ('_atom_sites_cartn_transform.mat_22', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_y', [{'save': 'Cartn_coord', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_21', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.dispersion_real_cu', [{'save': 'dispersion_real_cu', 'file': 'templ_enum.cif'}]), ('_atom_sites_fract_transform.mat_32', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_geom_contact.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_geom_hbond.site_symmetry_a', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_33_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_chi', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_32', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.vec_1', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_cell.length_b', [{'save': 'cell_length', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_z_su', [{'save': 'Cartn_coord_su', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_b3', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_b3', 'file': 'templ_enum.cif'}]), ('_atom_site_aniso.u_13', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.32', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_12', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.vec_2', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.hi_ang_fox_c3', [{'save': 'hi_ang_Fox_coeffs', 'file': 'templ_attr.cif'}, {'save': 'hi_ang_Fox_c3', 'file': 'templ_enum.cif'}]), ('_diffrn_orient_refln.angle_phi', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_geom_contact.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_a1', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_a1', 'file': 'templ_enum.cif'}]), ('_diffrn_reflns.limit_k_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_display_colour.green', [{'save': 'display_colour', 'file': 'templ_attr.cif'}]), ('_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.dispersion_real_mo', [{'save': 'dispersion_real_mo', 'file': 'templ_enum.cif'}]), ('_diffrn_reflns.limit_h_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_hbond.atom_site_label_a', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_diffrn_standard_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_omega', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.diffr_phi', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_13', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_model_site.display_colour', [{'save': 'colour_RGB', 'file': 'templ_enum.cif'}, {'save': 'colour_hue', 'file': 'templ_enum.cif'}]), ('_atom_site_aniso.u_22_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_cell.length_c_su', [{'save': 'cell_length_su', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_k_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_space_group.name_schoenflies', [{'file': 'templ_enum.cif', 'save': 'Schoenflies'}]), ('_atom_type_scat.cromer_mann_a4', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_a4', 'file': 'templ_enum.cif'}]), ('_atom_site.label_component_0', [{'save': 'label_component', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_5', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_12', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_geom_bond.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_display_colour.hue', [{'save': 'colour_RGB', 'file': 'templ_enum.cif'}]), ('_diffrn_reflns_transf_matrix.33', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_21', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}])] 228s TEMPL_ATTR1.4.08 is a DDLm dictionary 228s Import mode contents applied to following frames 228s [] 228s Importing following frames in mode contents 228s [] 228s Loopable cats:[] 228s Expansion list:{} 228s Expansion cat/obj values: {} 228s Keys for categories{} 228s Added file:///tmp/autopkgtest.Sdh1QQ/build.422/src/dictionaries/templ_attr.cif to cached dictionaries 228s COM_VAL1.4.05 is a DDLm dictionary 228s Import mode contents applied to following frames 228s [] 228s Importing following frames in mode contents 228s [] 228s Loopable cats:[] 228s Expansion list:{} 228s Expansion cat/obj values: {} 228s Keys for categories{} 228s Added file:///tmp/autopkgtest.Sdh1QQ/build.422/src/dictionaries/templ_enum.cif to cached dictionaries 228s Loopable cats:['diffrn_standard_refln', 'diffrn_radiation_wavelength', 'geom_hbond', 'diffrn_orient_refln', 'atom_site_aniso', 'space_group_wyckoff', 'publ_author', 'diffrn_attenuator', 'refine_ls_class', 'publ_manuscript_incl_extra', 'atom_type', 'model_site', 'audit_link', 'reflns_class', 'display_colour', 'valence_ref', 'journal_index', 'reflns_shell', 'publ_body', 'geom_contact', 'citation_author', 'valence_param', 'diffrn_refln', 'atom_type_scat', 'publ_contact_author', 'space_group_symop', 'diffrn_scale_group', 'geom_angle', 'cell_measurement_refln', 'geom_bond', 'chemical_conn_atom', 'reflns_scale', 'chemical_conn_bond', 'geom_torsion', 'exptl_crystal_face', 'citation', 'refln', 'citation_editor', 'audit_contact_author', 'audit_author', 'atom_site', 'diffrn_reflns_class', 'space_group_generator'] 228s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 228s Expansion cat/obj values: {('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12']} 229s Keys for categories{'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'publ_author': [['_publ_author.name']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'refine_ls_class': [['_refine_ls_class.code']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'model_site': [['_model_site.label', '_model_site.symop']], 'audit_link': [['_audit_link.block_code']], 'reflns_class': [['_reflns_class.code']], 'display_colour': [['_display_colour.hue']], 'valence_ref': [['_valence_ref.id']], 'journal_index': [['_journal_index.id']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'publ_body': [['_publ_body.label']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'valence_param': [['_valence_param.id']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'publ_contact_author': [['_publ_contact_author.name']], 'space_group_symop': [['_space_group_symop.id']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'reflns_scale': [['_reflns_scale.group_code']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'citation': [['_citation.id']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'audit_contact_author': [['_audit_contact_author.name']], 'audit_author': [['_audit_author.name']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'space_group_generator': [['_space_group_generator.key']]} 229s CIF_MER2.4 is a DDLm dictionary 229s Import mode Full applied to following frames 229s ['pd_group'] 229s Importing following frames in mode Full 229s [('pd_group', [{'file': 'cif_core_ddlm.dic', 'save': 'CIF_CORE', 'mode': 'Full'}])] 229s CIF_CORE3.0.06 is a DDLm dictionary 229s Import mode Full applied to following frames 229s ['_diffrn_refln.counts_bg_1', '_atom_site_aniso.u_33', '_geom_hbond.atom_site_label_d', '_diffrn_orient_matrix.ub_22', '_atom_site.label_component_6', '_diffrn_standard_refln.index_k', '_atom_site_aniso.b_13', '_atom_type.element_symbol', '_geom_contact.atom_site_label_2', '_diffrn_orient_refln.angle_omega', '_reflns.limit_h_min', '_reflns.limit_l_min', '_exptl_crystal_face.diffr_kappa', '_atom_type_scat.hi_ang_fox_c2', '_diffrn_orient_matrix.ub_31', '_atom_site.cartn_x_su', '_geom_torsion.site_symmetry_4', '_atom_site_aniso.u_33_su', '_atom_type_scat.cromer_mann_b2', '_diffrn_orient_refln.angle_kappa', '_diffrn_refln.counts_total', '_atom_site_aniso.b_23_su', '_cell_measurement_refln.index_k', '_diffrn_reflns_transf_matrix.12', '_diffrn_orient_refln.angle_chi', '_atom_site.cartn_y_su', '_cell.length_a', '_diffrn_refln.index_k', '_atom_site_aniso.u_23_su', '_diffrn_orient_matrix.ub_32', '_diffrn_refln.angle_psi', '_atom_site.label_component_4', '_cell_measurement_refln.index_h', '_atom_site_aniso.b_22', '_cell.angle_gamma_su', '_cell_measurement_refln.index_l', '_geom_torsion.atom_site_label_2', '_exptl_crystal_face.diffr_chi', '_geom_angle.site_symmetry_3', '_diffrn_refln.index_h', '_exptl_crystal_face.diffr_psi', '_geom_angle.site_symmetry_1', '_atom_sites_cartn_transform.vec_2', '_cell.angle_beta', '_atom_sites_fract_transform.mat_22', '_atom_site_aniso.b_11_su', '_atom_sites_fract_transform.mat_13', '_reflns.limit_k_min', '_diffrn_reflns_transf_matrix.13', '_geom_bond.atom_site_label_1', '_diffrn_refln.counts_bg_2', '_diffrn_reflns.limit_l_min', '_atom_site_aniso.u_11', '_atom_sites_cartn_transform.mat_11', '_diffrn_orient_matrix.ub_13', '_diffrn_reflns.limit_l_max', '_atom_sites_fract_transform.mat_11', '_display_colour.blue', '_refln.index_l', '_diffrn_orient_refln.angle_psi', '_atom_sites_fract_transform.mat_23', '_atom_type.atomic_mass', '_atom_sites_fract_transform.mat_31', '_geom_angle.atom_site_label_3', '_atom_site_aniso.b_33', '_atom_site_aniso.b_11', '_diffrn_reflns_transf_matrix.11', '_geom_bond.site_symmetry_1', '_atom_site.fract_y_su', '_geom_torsion.atom_site_label_4', '_reflns.limit_l_max', '_atom_site.fract_z_su', '_diffrn_refln.counts_peak', '_space_group.name_h-m_ref', '_atom_site.label_component_2', '_cell.angle_beta_su', '_atom_site_aniso.u_23', '_geom_torsion.site_symmetry_2', '_diffrn_orient_refln.index_l', '_atom_sites_cartn_transform.mat_33', '_geom_torsion.atom_site_label_3', '_atom_site.label_component_1', '_atom_sites_cartn_transform.mat_31', '_geom_angle.atom_site_label_1', '_diffrn_orient_refln.index_k', '_atom_sites_fract_transform.mat_33', '_atom_site_aniso.u_11_su', '_atom_sites_cartn_transform.mat_23', '_cell.length_b_su', '_exptl_crystal_appearance.hue', '_atom_site.label_component_3', '_geom_bond.atom_site_label_2', '_atom_site.fract_z', '_cell.angle_alpha_su', '_diffrn_orient_matrix.ub_11', '_atom_sites_fract_transform.vec_3', '_display_colour.red', '_diffrn_reflns_transf_matrix.31', '_atom_site.fract_y', '_atom_site_aniso.b_13_su', '_geom_torsion.site_symmetry_3', '_diffrn_reflns.limit_h_min', '_diffrn_standard_refln.index_h', '_cell.angle_gamma', '_atom_site_aniso.u_13_su', '_atom_type_scat.hi_ang_fox_c1', '_diffrn_reflns_transf_matrix.22', '_atom_site.label', '_atom_type.electron_count', '_atom_type_scat.cromer_mann_c', '_diffrn_orient_refln.index_h', '_model_site.symop', '_atom_site_aniso.u_22', '_geom_angle.site_symmetry_2', '_atom_site.fract_x', '_atom_type.atomic_number', '_diffrn_orient_matrix.ub_23', '_atom_site.cartn_z', '_atom_sites_fract_transform.mat_12', '_diffrn_orient_matrix.ub_12', '_atom_type_scat.cromer_mann_b1', '_geom_hbond.site_symmetry_h', '_atom_type.display_colour', '_atom_site_aniso.b_12_su', '_diffrn_refln.angle_phi', '_diffrn_refln.angle_theta', '_reflns.limit_h_max', '_geom_torsion.atom_site_label_1', '_atom_type_scat.hi_ang_fox_c0', '_diffrn_source.target', '_geom_torsion.site_symmetry_1', '_geom_hbond.atom_site_label_h', '_diffrn_reflns_transf_matrix.23', '_atom_type_scat.dispersion_imag_mo', '_diffrn_orient_matrix.ub_33', '_atom_site_aniso.b_23', '_exptl_crystal_face.index_h', '_refln.index_k', '_diffrn_refln.counts_net', '_diffrn_orient_matrix.ub_21', '_atom_site.cartn_x', '_atom_sites_cartn_transform.vec_1', '_cell.angle_alpha', '_atom_type_scat.cromer_mann_b4', '_atom_site.fract_x_su', '_geom_hbond.site_symmetry_d', '_atom_sites_cartn_transform.mat_12', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.cromer_mann_a3', '_cell.length_c', '_reflns.limit_k_max', '_exptl_crystal_face.index_k', '_diffrn_reflns_transf_matrix.21', '_diffrn_refln.angle_kappa', '_atom_site_aniso.b_22_su', '_diffrn_orient_refln.angle_theta', '_cell.length_a_su', '_atom_site_aniso.u_12_su', '_atom_type_scat.cromer_mann_a2', '_geom_contact.site_symmetry_1', '_atom_sites_cartn_transform.vec_3', '_atom_type.radius_bond', '_atom_sites_cartn_transform.mat_22', '_atom_site.cartn_y', '_atom_sites_cartn_transform.mat_21', '_atom_type_scat.dispersion_real_cu', '_atom_sites_fract_transform.mat_32', '_geom_contact.atom_site_label_1', '_geom_hbond.site_symmetry_a', '_atom_site_aniso.b_33_su', '_diffrn_refln.angle_chi', '_atom_sites_cartn_transform.mat_32', '_atom_sites_fract_transform.vec_1', '_cell.length_b', '_atom_site.cartn_z_su', '_atom_type_scat.cromer_mann_b3', '_atom_site_aniso.u_13', '_diffrn_refln.index_l', '_diffrn_reflns_transf_matrix.32', '_atom_site_aniso.b_12', '_atom_sites_fract_transform.vec_2', '_atom_type_scat.hi_ang_fox_c3', '_diffrn_orient_refln.angle_phi', '_geom_contact.site_symmetry_2', '_atom_type_scat.cromer_mann_a1', '_diffrn_reflns.limit_k_min', '_display_colour.green', '_refln.index_h', '_atom_type_scat.dispersion_real_mo', '_diffrn_reflns.limit_h_max', '_geom_hbond.atom_site_label_a', '_diffrn_standard_refln.index_l', '_diffrn_refln.angle_omega', '_exptl_crystal_face.diffr_phi', '_atom_sites_cartn_transform.mat_13', '_exptl_crystal_face.index_l', '_model_site.display_colour', '_atom_site_aniso.u_22_su', '_cell.length_c_su', '_diffrn_reflns.limit_k_max', '_space_group.name_schoenflies', '_atom_type_scat.cromer_mann_a4', '_atom_site.label_component_0', '_atom_site.label_component_5', '_atom_site_aniso.u_12', '_geom_bond.site_symmetry_2', '_display_colour.hue', '_diffrn_reflns_transf_matrix.33', '_atom_sites_fract_transform.mat_21'] 229s Importing following frames in mode Full 230s [('_diffrn_refln.counts_bg_1', []), ('_atom_site_aniso.u_33', []), ('_geom_hbond.atom_site_label_d', []), ('_diffrn_orient_matrix.ub_22', []), ('_atom_site.label_component_6', []), ('_diffrn_standard_refln.index_k', []), ('_atom_site_aniso.b_13', []), ('_atom_type.element_symbol', []), ('_geom_contact.atom_site_label_2', []), ('_diffrn_orient_refln.angle_omega', []), ('_reflns.limit_h_min', []), ('_reflns.limit_l_min', []), ('_exptl_crystal_face.diffr_kappa', []), ('_atom_type_scat.hi_ang_fox_c2', []), ('_diffrn_orient_matrix.ub_31', []), ('_atom_site.cartn_x_su', []), ('_geom_torsion.site_symmetry_4', []), ('_atom_site_aniso.u_33_su', []), ('_atom_type_scat.cromer_mann_b2', []), ('_diffrn_orient_refln.angle_kappa', []), ('_diffrn_refln.counts_total', []), ('_atom_site_aniso.b_23_su', []), ('_cell_measurement_refln.index_k', []), ('_diffrn_reflns_transf_matrix.12', []), ('_diffrn_orient_refln.angle_chi', []), ('_atom_site.cartn_y_su', []), ('_cell.length_a', []), ('_diffrn_refln.index_k', []), ('_atom_site_aniso.u_23_su', []), ('_diffrn_orient_matrix.ub_32', []), ('_diffrn_refln.angle_psi', []), ('_atom_site.label_component_4', []), ('_cell_measurement_refln.index_h', []), ('_atom_site_aniso.b_22', []), ('_cell.angle_gamma_su', []), ('_cell_measurement_refln.index_l', []), ('_geom_torsion.atom_site_label_2', []), ('_exptl_crystal_face.diffr_chi', []), ('_geom_angle.site_symmetry_3', []), ('_diffrn_refln.index_h', []), ('_exptl_crystal_face.diffr_psi', []), ('_geom_angle.site_symmetry_1', []), ('_atom_sites_cartn_transform.vec_2', []), ('_cell.angle_beta', []), ('_atom_sites_fract_transform.mat_22', []), ('_atom_site_aniso.b_11_su', []), ('_atom_sites_fract_transform.mat_13', []), ('_reflns.limit_k_min', []), ('_diffrn_reflns_transf_matrix.13', []), ('_geom_bond.atom_site_label_1', []), ('_diffrn_refln.counts_bg_2', []), ('_diffrn_reflns.limit_l_min', []), ('_atom_site_aniso.u_11', []), ('_atom_sites_cartn_transform.mat_11', []), ('_diffrn_orient_matrix.ub_13', []), ('_diffrn_reflns.limit_l_max', []), ('_atom_sites_fract_transform.mat_11', []), ('_display_colour.blue', []), ('_refln.index_l', []), ('_diffrn_orient_refln.angle_psi', []), ('_atom_sites_fract_transform.mat_23', []), ('_atom_type.atomic_mass', []), ('_atom_sites_fract_transform.mat_31', []), ('_geom_angle.atom_site_label_3', []), ('_atom_site_aniso.b_33', []), ('_atom_site_aniso.b_11', []), ('_diffrn_reflns_transf_matrix.11', []), ('_geom_bond.site_symmetry_1', []), ('_atom_site.fract_y_su', []), ('_geom_torsion.atom_site_label_4', []), ('_reflns.limit_l_max', []), ('_atom_site.fract_z_su', []), ('_diffrn_refln.counts_peak', []), ('_space_group.name_h-m_ref', []), ('_atom_site.label_component_2', []), ('_cell.angle_beta_su', []), ('_atom_site_aniso.u_23', []), ('_geom_torsion.site_symmetry_2', []), ('_diffrn_orient_refln.index_l', []), ('_atom_sites_cartn_transform.mat_33', []), ('_geom_torsion.atom_site_label_3', []), ('_atom_site.label_component_1', []), ('_atom_sites_cartn_transform.mat_31', []), ('_geom_angle.atom_site_label_1', []), ('_diffrn_orient_refln.index_k', []), ('_atom_sites_fract_transform.mat_33', []), ('_atom_site_aniso.u_11_su', []), ('_atom_sites_cartn_transform.mat_23', []), ('_cell.length_b_su', []), ('_exptl_crystal_appearance.hue', []), ('_atom_site.label_component_3', []), ('_geom_bond.atom_site_label_2', []), ('_atom_site.fract_z', []), ('_cell.angle_alpha_su', []), ('_diffrn_orient_matrix.ub_11', []), ('_atom_sites_fract_transform.vec_3', []), ('_display_colour.red', []), ('_diffrn_reflns_transf_matrix.31', []), ('_atom_site.fract_y', []), ('_atom_site_aniso.b_13_su', []), ('_geom_torsion.site_symmetry_3', []), ('_diffrn_reflns.limit_h_min', []), ('_diffrn_standard_refln.index_h', []), ('_cell.angle_gamma', []), ('_atom_site_aniso.u_13_su', []), ('_atom_type_scat.hi_ang_fox_c1', []), ('_diffrn_reflns_transf_matrix.22', []), ('_atom_site.label', []), ('_atom_type.electron_count', []), ('_atom_type_scat.cromer_mann_c', []), ('_diffrn_orient_refln.index_h', []), ('_model_site.symop', []), ('_atom_site_aniso.u_22', []), ('_geom_angle.site_symmetry_2', []), ('_atom_site.fract_x', []), ('_atom_type.atomic_number', []), ('_diffrn_orient_matrix.ub_23', []), ('_atom_site.cartn_z', []), ('_atom_sites_fract_transform.mat_12', []), ('_diffrn_orient_matrix.ub_12', []), ('_atom_type_scat.cromer_mann_b1', []), ('_geom_hbond.site_symmetry_h', []), ('_atom_type.display_colour', []), ('_atom_site_aniso.b_12_su', []), ('_diffrn_refln.angle_phi', []), ('_diffrn_refln.angle_theta', []), ('_reflns.limit_h_max', []), ('_geom_torsion.atom_site_label_1', []), ('_atom_type_scat.hi_ang_fox_c0', []), ('_diffrn_source.target', []), ('_geom_torsion.site_symmetry_1', []), ('_geom_hbond.atom_site_label_h', []), ('_diffrn_reflns_transf_matrix.23', []), ('_atom_type_scat.dispersion_imag_mo', []), ('_diffrn_orient_matrix.ub_33', []), ('_atom_site_aniso.b_23', []), ('_exptl_crystal_face.index_h', []), ('_refln.index_k', []), ('_diffrn_refln.counts_net', []), ('_diffrn_orient_matrix.ub_21', []), ('_atom_site.cartn_x', []), ('_atom_sites_cartn_transform.vec_1', []), ('_cell.angle_alpha', []), ('_atom_type_scat.cromer_mann_b4', []), ('_atom_site.fract_x_su', []), ('_geom_hbond.site_symmetry_d', []), ('_atom_sites_cartn_transform.mat_12', []), ('_atom_type_scat.dispersion_imag_cu', []), ('_atom_type_scat.cromer_mann_a3', []), ('_cell.length_c', []), ('_reflns.limit_k_max', []), ('_exptl_crystal_face.index_k', []), ('_diffrn_reflns_transf_matrix.21', []), ('_diffrn_refln.angle_kappa', []), ('_atom_site_aniso.b_22_su', []), ('_diffrn_orient_refln.angle_theta', []), ('_cell.length_a_su', []), ('_atom_site_aniso.u_12_su', []), ('_atom_type_scat.cromer_mann_a2', []), ('_geom_contact.site_symmetry_1', []), ('_atom_sites_cartn_transform.vec_3', []), ('_atom_type.radius_bond', []), ('_atom_sites_cartn_transform.mat_22', []), ('_atom_site.cartn_y', []), ('_atom_sites_cartn_transform.mat_21', []), ('_atom_type_scat.dispersion_real_cu', []), ('_atom_sites_fract_transform.mat_32', []), ('_geom_contact.atom_site_label_1', []), ('_geom_hbond.site_symmetry_a', []), ('_atom_site_aniso.b_33_su', []), ('_diffrn_refln.angle_chi', []), ('_atom_sites_cartn_transform.mat_32', []), ('_atom_sites_fract_transform.vec_1', []), ('_cell.length_b', []), ('_atom_site.cartn_z_su', []), ('_atom_type_scat.cromer_mann_b3', []), ('_atom_site_aniso.u_13', []), ('_diffrn_refln.index_l', []), ('_diffrn_reflns_transf_matrix.32', []), ('_atom_site_aniso.b_12', []), ('_atom_sites_fract_transform.vec_2', []), ('_atom_type_scat.hi_ang_fox_c3', []), ('_diffrn_orient_refln.angle_phi', []), ('_geom_contact.site_symmetry_2', []), ('_atom_type_scat.cromer_mann_a1', []), ('_diffrn_reflns.limit_k_min', []), ('_display_colour.green', []), ('_refln.index_h', []), ('_atom_type_scat.dispersion_real_mo', []), ('_diffrn_reflns.limit_h_max', []), ('_geom_hbond.atom_site_label_a', []), ('_diffrn_standard_refln.index_l', []), ('_diffrn_refln.angle_omega', []), ('_exptl_crystal_face.diffr_phi', []), ('_atom_sites_cartn_transform.mat_13', []), ('_exptl_crystal_face.index_l', []), ('_model_site.display_colour', []), ('_atom_site_aniso.u_22_su', []), ('_cell.length_c_su', []), ('_diffrn_reflns.limit_k_max', []), ('_space_group.name_schoenflies', []), ('_atom_type_scat.cromer_mann_a4', []), ('_atom_site.label_component_0', []), ('_atom_site.label_component_5', []), ('_atom_site_aniso.u_12', []), ('_geom_bond.site_symmetry_2', []), ('_display_colour.hue', []), ('_diffrn_reflns_transf_matrix.33', []), ('_atom_sites_fract_transform.mat_21', [])]. 230s Loopable cats:['diffrn_standard_refln', 'diffrn_radiation_wavelength', 'geom_hbond', 'diffrn_orient_refln', 'atom_site_aniso', 'space_group_wyckoff', 'publ_author', 'diffrn_attenuator', 'refine_ls_class', 'publ_manuscript_incl_extra', 'atom_type', 'model_site', 'audit_link', 'reflns_class', 'display_colour', 'valence_ref', 'journal_index', 'reflns_shell', 'publ_body', 'geom_contact', 'citation_author', 'valence_param', 'diffrn_refln', 'atom_type_scat', 'publ_contact_author', 'space_group_symop', 'diffrn_scale_group', 'geom_angle', 'cell_measurement_refln', 'geom_bond', 'chemical_conn_atom', 'reflns_scale', 'chemical_conn_bond', 'geom_torsion', 'exptl_crystal_face', 'citation', 'refln', 'citation_editor', 'audit_contact_author', 'audit_author', 'atom_site', 'diffrn_reflns_class', 'space_group_generator'] 230s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 230s Expansion cat/obj values: {('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12']} 230s Keys for categories{'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'publ_author': [['_publ_author.name']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'refine_ls_class': [['_refine_ls_class.code']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'model_site': [['_model_site.label', '_model_site.symop']], 'audit_link': [['_audit_link.block_code']], 'reflns_class': [['_reflns_class.code']], 'display_colour': [['_display_colour.hue']], 'valence_ref': [['_valence_ref.id']], 'journal_index': [['_journal_index.id']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'publ_body': [['_publ_body.label']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'valence_param': [['_valence_param.id']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'publ_contact_author': [['_publ_contact_author.name']], 'space_group_symop': [['_space_group_symop.id']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'reflns_scale': [['_reflns_scale.group_code']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'citation': [['_citation.id']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'audit_contact_author': [['_audit_contact_author.name']], 'audit_author': [['_audit_author.name']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'space_group_generator': [['_space_group_generator.key']]} 230s Added file:///tmp/autopkgtest.Sdh1QQ/build.422/src/dictionaries/cif_core_ddlm.dic to cached dictionaries 230s Loopable cats:['refln', 'pd_calc', 'pd_block_diffractogram'] 230s Expansion list:{} 230s Expansion cat/obj values: {} 230s Keys for categories{'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l', '_pd_refln.phase_id']], 'pd_calc': [['_pd_calc.point_id']], 'pd_block_diffractogram': [['_pd_block_diffractogram.id']]} 231s CIF_CORE3.0.06 is a DDLm dictionary 231s Import mode All applied to following frames 231s ['_diffrn_refln.counts_bg_1', '_atom_site_aniso.u_33', '_geom_hbond.atom_site_label_d', '_diffrn_orient_matrix.ub_22', '_atom_site.label_component_6', '_diffrn_standard_refln.index_k', '_atom_site_aniso.b_13', '_atom_type.element_symbol', '_geom_contact.atom_site_label_2', '_diffrn_orient_refln.angle_omega', '_reflns.limit_h_min', '_reflns.limit_l_min', '_exptl_crystal_face.diffr_kappa', '_atom_type_scat.hi_ang_fox_c2', '_diffrn_orient_matrix.ub_31', '_atom_site.cartn_x_su', '_geom_torsion.site_symmetry_4', '_atom_site_aniso.u_33_su', '_atom_type_scat.cromer_mann_b2', '_diffrn_orient_refln.angle_kappa', '_diffrn_refln.counts_total', '_atom_site_aniso.b_23_su', '_cell_measurement_refln.index_k', '_diffrn_reflns_transf_matrix.12', '_diffrn_orient_refln.angle_chi', '_atom_site.cartn_y_su', '_cell.length_a', '_diffrn_refln.index_k', '_atom_site_aniso.u_23_su', '_diffrn_orient_matrix.ub_32', '_diffrn_refln.angle_psi', '_atom_site.label_component_4', '_cell_measurement_refln.index_h', '_atom_site_aniso.b_22', '_cell.angle_gamma_su', '_cell_measurement_refln.index_l', '_geom_torsion.atom_site_label_2', '_exptl_crystal_face.diffr_chi', '_geom_angle.site_symmetry_3', '_diffrn_refln.index_h', '_exptl_crystal_face.diffr_psi', '_geom_angle.site_symmetry_1', '_atom_sites_cartn_transform.vec_2', '_cell.angle_beta', '_atom_sites_fract_transform.mat_22', '_atom_site_aniso.b_11_su', '_atom_sites_fract_transform.mat_13', '_reflns.limit_k_min', '_diffrn_reflns_transf_matrix.13', '_geom_bond.atom_site_label_1', '_diffrn_refln.counts_bg_2', '_diffrn_reflns.limit_l_min', '_atom_site_aniso.u_11', '_atom_sites_cartn_transform.mat_11', '_diffrn_orient_matrix.ub_13', '_diffrn_reflns.limit_l_max', '_atom_sites_fract_transform.mat_11', '_display_colour.blue', '_refln.index_l', '_diffrn_orient_refln.angle_psi', '_atom_sites_fract_transform.mat_23', '_atom_type.atomic_mass', '_atom_sites_fract_transform.mat_31', '_geom_angle.atom_site_label_3', '_atom_site_aniso.b_33', '_atom_site_aniso.b_11', '_diffrn_reflns_transf_matrix.11', '_geom_bond.site_symmetry_1', '_atom_site.fract_y_su', '_geom_torsion.atom_site_label_4', '_reflns.limit_l_max', '_atom_site.fract_z_su', '_diffrn_refln.counts_peak', '_space_group.name_h-m_ref', '_atom_site.label_component_2', '_cell.angle_beta_su', '_atom_site_aniso.u_23', '_geom_torsion.site_symmetry_2', '_diffrn_orient_refln.index_l', '_atom_sites_cartn_transform.mat_33', '_geom_torsion.atom_site_label_3', '_atom_site.label_component_1', '_atom_sites_cartn_transform.mat_31', '_geom_angle.atom_site_label_1', '_diffrn_orient_refln.index_k', '_atom_sites_fract_transform.mat_33', '_atom_site_aniso.u_11_su', '_atom_sites_cartn_transform.mat_23', '_cell.length_b_su', '_exptl_crystal_appearance.hue', '_atom_site.label_component_3', '_geom_bond.atom_site_label_2', '_atom_site.fract_z', '_cell.angle_alpha_su', '_diffrn_orient_matrix.ub_11', '_atom_sites_fract_transform.vec_3', '_display_colour.red', '_diffrn_reflns_transf_matrix.31', '_atom_site.fract_y', '_atom_site_aniso.b_13_su', '_geom_torsion.site_symmetry_3', '_diffrn_reflns.limit_h_min', '_diffrn_standard_refln.index_h', '_cell.angle_gamma', '_atom_site_aniso.u_13_su', '_atom_type_scat.hi_ang_fox_c1', '_diffrn_reflns_transf_matrix.22', '_atom_site.label', '_atom_type.electron_count', '_atom_type_scat.cromer_mann_c', '_diffrn_orient_refln.index_h', '_model_site.symop', '_atom_site_aniso.u_22', '_geom_angle.site_symmetry_2', '_atom_site.fract_x', '_atom_type.atomic_number', '_diffrn_orient_matrix.ub_23', '_atom_site.cartn_z', '_atom_sites_fract_transform.mat_12', '_diffrn_orient_matrix.ub_12', '_atom_type_scat.cromer_mann_b1', '_geom_hbond.site_symmetry_h', '_atom_type.display_colour', '_atom_site_aniso.b_12_su', '_diffrn_refln.angle_phi', '_diffrn_refln.angle_theta', '_reflns.limit_h_max', '_geom_torsion.atom_site_label_1', '_atom_type_scat.hi_ang_fox_c0', '_diffrn_source.target', '_geom_torsion.site_symmetry_1', '_geom_hbond.atom_site_label_h', '_diffrn_reflns_transf_matrix.23', '_atom_type_scat.dispersion_imag_mo', '_diffrn_orient_matrix.ub_33', '_atom_site_aniso.b_23', '_exptl_crystal_face.index_h', '_refln.index_k', '_diffrn_refln.counts_net', '_diffrn_orient_matrix.ub_21', '_atom_site.cartn_x', '_atom_sites_cartn_transform.vec_1', '_cell.angle_alpha', '_atom_type_scat.cromer_mann_b4', '_atom_site.fract_x_su', '_geom_hbond.site_symmetry_d', '_atom_sites_cartn_transform.mat_12', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.cromer_mann_a3', '_cell.length_c', '_reflns.limit_k_max', '_exptl_crystal_face.index_k', '_diffrn_reflns_transf_matrix.21', '_diffrn_refln.angle_kappa', '_atom_site_aniso.b_22_su', '_diffrn_orient_refln.angle_theta', '_cell.length_a_su', '_atom_site_aniso.u_12_su', '_atom_type_scat.cromer_mann_a2', '_geom_contact.site_symmetry_1', '_atom_sites_cartn_transform.vec_3', '_atom_type.radius_bond', '_atom_sites_cartn_transform.mat_22', '_atom_site.cartn_y', '_atom_sites_cartn_transform.mat_21', '_atom_type_scat.dispersion_real_cu', '_atom_sites_fract_transform.mat_32', '_geom_contact.atom_site_label_1', '_geom_hbond.site_symmetry_a', '_atom_site_aniso.b_33_su', '_diffrn_refln.angle_chi', '_atom_sites_cartn_transform.mat_32', '_atom_sites_fract_transform.vec_1', '_cell.length_b', '_atom_site.cartn_z_su', '_atom_type_scat.cromer_mann_b3', '_atom_site_aniso.u_13', '_diffrn_refln.index_l', '_diffrn_reflns_transf_matrix.32', '_atom_site_aniso.b_12', '_atom_sites_fract_transform.vec_2', '_atom_type_scat.hi_ang_fox_c3', '_diffrn_orient_refln.angle_phi', '_geom_contact.site_symmetry_2', '_atom_type_scat.cromer_mann_a1', '_diffrn_reflns.limit_k_min', '_display_colour.green', '_refln.index_h', '_atom_type_scat.dispersion_real_mo', '_diffrn_reflns.limit_h_max', '_geom_hbond.atom_site_label_a', '_diffrn_standard_refln.index_l', '_diffrn_refln.angle_omega', '_exptl_crystal_face.diffr_phi', '_atom_sites_cartn_transform.mat_13', '_exptl_crystal_face.index_l', '_model_site.display_colour', '_atom_site_aniso.u_22_su', '_cell.length_c_su', '_diffrn_reflns.limit_k_max', '_space_group.name_schoenflies', '_atom_type_scat.cromer_mann_a4', '_atom_site.label_component_0', '_atom_site.label_component_5', '_atom_site_aniso.u_12', '_geom_bond.site_symmetry_2', '_display_colour.hue', '_diffrn_reflns_transf_matrix.33', '_atom_sites_fract_transform.mat_21'] 231s TEMPL_ATTR1.4.08 is a DDLm dictionary 231s Import mode All applied to following frames 231s [] 231s Loopable cats:[] 231s Expansion list:{} 231s Expansion cat/obj values: {} 231s Keys for categories{} 231s Added file:///tmp/autopkgtest.Sdh1QQ/build.422/src/dictionaries/templ_attr.cif to cached dictionaries 231s COM_VAL1.4.05 is a DDLm dictionary 231s Import mode All applied to following frames 231s [] 231s Loopable cats:[] 231s Expansion list:{} 231s Expansion cat/obj values: {} 231s Keys for categories{} 231s Added file:///tmp/autopkgtest.Sdh1QQ/build.422/src/dictionaries/templ_enum.cif to cached dictionaries 231s Loopable cats:['diffrn_standard_refln', 'diffrn_radiation_wavelength', 'geom_hbond', 'diffrn_orient_refln', 'atom_site_aniso', 'space_group_wyckoff', 'publ_author', 'diffrn_attenuator', 'refine_ls_class', 'publ_manuscript_incl_extra', 'atom_type', 'model_site', 'audit_link', 'reflns_class', 'display_colour', 'valence_ref', 'journal_index', 'reflns_shell', 'publ_body', 'geom_contact', 'citation_author', 'valence_param', 'diffrn_refln', 'atom_type_scat', 'publ_contact_author', 'space_group_symop', 'diffrn_scale_group', 'geom_angle', 'cell_measurement_refln', 'geom_bond', 'chemical_conn_atom', 'reflns_scale', 'chemical_conn_bond', 'geom_torsion', 'exptl_crystal_face', 'citation', 'refln', 'citation_editor', 'audit_contact_author', 'audit_author', 'atom_site', 'diffrn_reflns_class', 'space_group_generator'] 231s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 232s Expansion cat/obj values: {('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12']} 232s Keys for categories{'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'publ_author': [['_publ_author.name']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'refine_ls_class': [['_refine_ls_class.code']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'model_site': [['_model_site.label', '_model_site.symop']], 'audit_link': [['_audit_link.block_code']], 'reflns_class': [['_reflns_class.code']], 'display_colour': [['_display_colour.hue']], 'valence_ref': [['_valence_ref.id']], 'journal_index': [['_journal_index.id']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'publ_body': [['_publ_body.label']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'valence_param': [['_valence_param.id']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'publ_contact_author': [['_publ_contact_author.name']], 'space_group_symop': [['_space_group_symop.id']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'reflns_scale': [['_reflns_scale.group_code']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'citation': [['_citation.id']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'audit_contact_author': [['_audit_contact_author.name']], 'audit_author': [['_audit_author.name']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'space_group_generator': [['_space_group_generator.key']]} 232s CIF_CORE3.0.06 is a DDLm dictionary 232s Import mode contents applied to following frames 232s ['_diffrn_refln.counts_bg_1', '_atom_site_aniso.u_33', '_geom_hbond.atom_site_label_d', '_diffrn_orient_matrix.ub_22', '_atom_site.label_component_6', '_diffrn_standard_refln.index_k', '_atom_site_aniso.b_13', '_atom_type.element_symbol', '_geom_contact.atom_site_label_2', '_diffrn_orient_refln.angle_omega', '_reflns.limit_h_min', '_reflns.limit_l_min', '_exptl_crystal_face.diffr_kappa', '_atom_type_scat.hi_ang_fox_c2', '_diffrn_orient_matrix.ub_31', '_atom_site.cartn_x_su', '_geom_torsion.site_symmetry_4', '_atom_site_aniso.u_33_su', '_atom_type_scat.cromer_mann_b2', '_diffrn_orient_refln.angle_kappa', '_diffrn_refln.counts_total', '_atom_site_aniso.b_23_su', '_cell_measurement_refln.index_k', '_diffrn_reflns_transf_matrix.12', '_diffrn_orient_refln.angle_chi', '_atom_site.cartn_y_su', '_cell.length_a', '_diffrn_refln.index_k', '_atom_site_aniso.u_23_su', '_diffrn_orient_matrix.ub_32', '_diffrn_refln.angle_psi', '_atom_site.label_component_4', '_cell_measurement_refln.index_h', '_atom_site_aniso.b_22', '_cell.angle_gamma_su', '_cell_measurement_refln.index_l', '_geom_torsion.atom_site_label_2', '_exptl_crystal_face.diffr_chi', '_geom_angle.site_symmetry_3', '_diffrn_refln.index_h', '_exptl_crystal_face.diffr_psi', '_geom_angle.site_symmetry_1', '_atom_sites_cartn_transform.vec_2', '_cell.angle_beta', '_atom_sites_fract_transform.mat_22', '_atom_site_aniso.b_11_su', '_atom_sites_fract_transform.mat_13', '_reflns.limit_k_min', '_diffrn_reflns_transf_matrix.13', '_geom_bond.atom_site_label_1', '_diffrn_refln.counts_bg_2', '_diffrn_reflns.limit_l_min', '_atom_site_aniso.u_11', '_atom_sites_cartn_transform.mat_11', '_diffrn_orient_matrix.ub_13', '_diffrn_reflns.limit_l_max', '_atom_sites_fract_transform.mat_11', '_display_colour.blue', '_refln.index_l', '_diffrn_orient_refln.angle_psi', '_atom_sites_fract_transform.mat_23', '_atom_type.atomic_mass', '_atom_sites_fract_transform.mat_31', '_geom_angle.atom_site_label_3', '_atom_site_aniso.b_33', '_atom_site_aniso.b_11', '_diffrn_reflns_transf_matrix.11', '_geom_bond.site_symmetry_1', '_atom_site.fract_y_su', '_geom_torsion.atom_site_label_4', '_reflns.limit_l_max', '_atom_site.fract_z_su', '_diffrn_refln.counts_peak', '_space_group.name_h-m_ref', '_atom_site.label_component_2', '_cell.angle_beta_su', '_atom_site_aniso.u_23', '_geom_torsion.site_symmetry_2', '_diffrn_orient_refln.index_l', '_atom_sites_cartn_transform.mat_33', '_geom_torsion.atom_site_label_3', '_atom_site.label_component_1', '_atom_sites_cartn_transform.mat_31', '_geom_angle.atom_site_label_1', '_diffrn_orient_refln.index_k', '_atom_sites_fract_transform.mat_33', '_atom_site_aniso.u_11_su', '_atom_sites_cartn_transform.mat_23', '_cell.length_b_su', '_exptl_crystal_appearance.hue', '_atom_site.label_component_3', '_geom_bond.atom_site_label_2', '_atom_site.fract_z', '_cell.angle_alpha_su', '_diffrn_orient_matrix.ub_11', '_atom_sites_fract_transform.vec_3', '_display_colour.red', '_diffrn_reflns_transf_matrix.31', '_atom_site.fract_y', '_atom_site_aniso.b_13_su', '_geom_torsion.site_symmetry_3', '_diffrn_reflns.limit_h_min', '_diffrn_standard_refln.index_h', '_cell.angle_gamma', '_atom_site_aniso.u_13_su', '_atom_type_scat.hi_ang_fox_c1', '_diffrn_reflns_transf_matrix.22', '_atom_site.label', '_atom_type.electron_count', '_atom_type_scat.cromer_mann_c', '_diffrn_orient_refln.index_h', '_model_site.symop', '_atom_site_aniso.u_22', '_geom_angle.site_symmetry_2', '_atom_site.fract_x', '_atom_type.atomic_number', '_diffrn_orient_matrix.ub_23', '_atom_site.cartn_z', '_atom_sites_fract_transform.mat_12', '_diffrn_orient_matrix.ub_12', '_atom_type_scat.cromer_mann_b1', '_geom_hbond.site_symmetry_h', '_atom_type.display_colour', '_atom_site_aniso.b_12_su', '_diffrn_refln.angle_phi', '_diffrn_refln.angle_theta', '_reflns.limit_h_max', '_geom_torsion.atom_site_label_1', '_atom_type_scat.hi_ang_fox_c0', '_diffrn_source.target', '_geom_torsion.site_symmetry_1', '_geom_hbond.atom_site_label_h', '_diffrn_reflns_transf_matrix.23', '_atom_type_scat.dispersion_imag_mo', '_diffrn_orient_matrix.ub_33', '_atom_site_aniso.b_23', '_exptl_crystal_face.index_h', '_refln.index_k', '_diffrn_refln.counts_net', '_diffrn_orient_matrix.ub_21', '_atom_site.cartn_x', '_atom_sites_cartn_transform.vec_1', '_cell.angle_alpha', '_atom_type_scat.cromer_mann_b4', '_atom_site.fract_x_su', '_geom_hbond.site_symmetry_d', '_atom_sites_cartn_transform.mat_12', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.cromer_mann_a3', '_cell.length_c', '_reflns.limit_k_max', '_exptl_crystal_face.index_k', '_diffrn_reflns_transf_matrix.21', '_diffrn_refln.angle_kappa', '_atom_site_aniso.b_22_su', '_diffrn_orient_refln.angle_theta', '_cell.length_a_su', '_atom_site_aniso.u_12_su', '_atom_type_scat.cromer_mann_a2', '_geom_contact.site_symmetry_1', '_atom_sites_cartn_transform.vec_3', '_atom_type.radius_bond', '_atom_sites_cartn_transform.mat_22', '_atom_site.cartn_y', '_atom_sites_cartn_transform.mat_21', '_atom_type_scat.dispersion_real_cu', '_atom_sites_fract_transform.mat_32', '_geom_contact.atom_site_label_1', '_geom_hbond.site_symmetry_a', '_atom_site_aniso.b_33_su', '_diffrn_refln.angle_chi', '_atom_sites_cartn_transform.mat_32', '_atom_sites_fract_transform.vec_1', '_cell.length_b', '_atom_site.cartn_z_su', '_atom_type_scat.cromer_mann_b3', '_atom_site_aniso.u_13', '_diffrn_refln.index_l', '_diffrn_reflns_transf_matrix.32', '_atom_site_aniso.b_12', '_atom_sites_fract_transform.vec_2', '_atom_type_scat.hi_ang_fox_c3', '_diffrn_orient_refln.angle_phi', '_geom_contact.site_symmetry_2', '_atom_type_scat.cromer_mann_a1', '_diffrn_reflns.limit_k_min', '_display_colour.green', '_refln.index_h', '_atom_type_scat.dispersion_real_mo', '_diffrn_reflns.limit_h_max', '_geom_hbond.atom_site_label_a', '_diffrn_standard_refln.index_l', '_diffrn_refln.angle_omega', '_exptl_crystal_face.diffr_phi', '_atom_sites_cartn_transform.mat_13', '_exptl_crystal_face.index_l', '_model_site.display_colour', '_atom_site_aniso.u_22_su', '_cell.length_c_su', '_diffrn_reflns.limit_k_max', '_space_group.name_schoenflies', '_atom_type_scat.cromer_mann_a4', '_atom_site.label_component_0', '_atom_site.label_component_5', '_atom_site_aniso.u_12', '_geom_bond.site_symmetry_2', '_display_colour.hue', '_diffrn_reflns_transf_matrix.33', '_atom_sites_fract_transform.mat_21'] 232s Importing following frames in mode contents 232s [('_diffrn_refln.counts_bg_1', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_33', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_geom_hbond.atom_site_label_d', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_22', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_6', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_diffrn_standard_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_13', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_atom_type.element_symbol', [{'save': 'element_symbol', 'file': 'templ_enum.cif'}, {'save': 'ion_to_element', 'file': 'templ_enum.cif'}]), ('_geom_contact.atom_site_label_2', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_omega', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_reflns.limit_h_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_reflns.limit_l_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.diffr_kappa', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.hi_ang_fox_c2', [{'save': 'hi_ang_Fox_coeffs', 'file': 'templ_attr.cif'}, {'save': 'hi_ang_Fox_c2', 'file': 'templ_enum.cif'}]), ('_diffrn_orient_matrix.ub_31', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_x_su', [{'save': 'Cartn_coord_su', 'file': 'templ_attr.cif'}]), ('_geom_torsion.site_symmetry_4', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_33_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_b2', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_b2', 'file': 'templ_enum.cif'}]), ('_diffrn_orient_refln.angle_kappa', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_total', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_23_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_cell_measurement_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.12', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_chi', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_y_su', [{'save': 'Cartn_coord_su', 'file': 'templ_attr.cif'}]), ('_cell.length_a', [{'save': 'cell_length', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_23_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_32', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_psi', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_4', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_cell_measurement_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_22', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_cell.angle_gamma_su', [{'save': 'cell_angle_su', 'file': 'templ_attr.cif'}]), ('_cell_measurement_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_2', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.diffr_chi', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_geom_angle.site_symmetry_3', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.diffr_psi', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_geom_angle.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.vec_2', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_cell.angle_beta', [{'save': 'cell_angle', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_22', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_11_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_13', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_reflns.limit_k_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.13', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_geom_bond.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_bg_2', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_l_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_11', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_11', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_13', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_l_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_11', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_display_colour.blue', [{'save': 'display_colour', 'file': 'templ_attr.cif'}]), ('_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_psi', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_23', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type.atomic_mass', [{'save': 'atomic_mass', 'file': 'templ_enum.cif'}]), ('_atom_sites_fract_transform.mat_31', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_geom_angle.atom_site_label_3', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_33', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_11', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.11', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_geom_bond.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_y_su', [{'save': 'fract_coord_su', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_4', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_reflns.limit_l_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_z_su', [{'save': 'fract_coord_su', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_peak', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_space_group.name_h-m_ref', [{'file': 'templ_enum.cif', 'save': 'H_M_ref'}]), ('_atom_site.label_component_2', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_cell.angle_beta_su', [{'save': 'cell_angle_su', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_23', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_geom_torsion.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_33', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_3', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_1', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_31', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_geom_angle.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_33', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_11_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_23', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_cell.length_b_su', [{'save': 'cell_length_su', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_appearance.hue', [{'save': 'colour_RGB', 'file': 'templ_enum.cif'}]), ('_atom_site.label_component_3', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_geom_bond.atom_site_label_2', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_z', [{'save': 'fract_coord', 'file': 'templ_attr.cif'}]), ('_cell.angle_alpha_su', [{'save': 'cell_angle_su', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_11', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.vec_3', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_display_colour.red', [{'save': 'display_colour', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.31', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_y', [{'save': 'fract_coord', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_13_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_geom_torsion.site_symmetry_3', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_h_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_standard_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_cell.angle_gamma', [{'save': 'cell_angle', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_13_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.hi_ang_fox_c1', [{'save': 'hi_ang_Fox_coeffs', 'file': 'templ_attr.cif'}, {'save': 'hi_ang_Fox_c1', 'file': 'templ_enum.cif'}]), ('_diffrn_reflns_transf_matrix.22', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.label', [{'save': 'atom_site_label', 'file': 'templ_attr.cif'}]), ('_atom_type.electron_count', [{'save': 'electron_count', 'file': 'templ_enum.cif'}]), ('_atom_type_scat.cromer_mann_c', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_c', 'file': 'templ_enum.cif'}]), ('_diffrn_orient_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_model_site.symop', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_22', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_geom_angle.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_x', [{'save': 'fract_coord', 'file': 'templ_attr.cif'}]), ('_atom_type.atomic_number', [{'save': 'atomic_number', 'file': 'templ_enum.cif'}]), ('_diffrn_orient_matrix.ub_23', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_z', [{'save': 'Cartn_coord', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_12', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_12', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_b1', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_b1', 'file': 'templ_enum.cif'}]), ('_geom_hbond.site_symmetry_h', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_type.display_colour', [{'save': 'colour_rgb', 'file': 'templ_enum.cif'}, {'save': 'colour_hue', 'file': 'templ_enum.cif'}]), ('_atom_site_aniso.b_12_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_phi', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_theta', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_reflns.limit_h_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.hi_ang_fox_c0', [{'save': 'hi_ang_Fox_coeffs', 'file': 'templ_attr.cif'}, {'save': 'hi_ang_Fox_c0', 'file': 'templ_enum.cif'}]), ('_diffrn_source.target', [{'save': 'element_symbol', 'file': 'templ_enum.cif'}]), ('_geom_torsion.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_geom_hbond.atom_site_label_h', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.23', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.dispersion_imag_mo', [{'save': 'dispersion_imag_mo', 'file': 'templ_enum.cif'}]), ('_diffrn_orient_matrix.ub_33', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_23', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_net', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_21', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_x', [{'save': 'Cartn_coord', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.vec_1', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_cell.angle_alpha', [{'save': 'cell_angle', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_b4', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_b4', 'file': 'templ_enum.cif'}]), ('_atom_site.fract_x_su', [{'save': 'fract_coord_su', 'file': 'templ_attr.cif'}]), ('_geom_hbond.site_symmetry_d', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_12', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.dispersion_imag_cu', [{'save': 'dispersion_imag_cu', 'file': 'templ_enum.cif'}]), ('_atom_type_scat.cromer_mann_a3', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_a3', 'file': 'templ_enum.cif'}]), ('_cell.length_c', [{'save': 'cell_length', 'file': 'templ_attr.cif'}]), ('_reflns.limit_k_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.21', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_kappa', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_22_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_theta', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_cell.length_a_su', [{'save': 'cell_length_su', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_12_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_a2', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_a2', 'file': 'templ_enum.cif'}]), ('_geom_contact.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.vec_3', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type.radius_bond', [{'save': 'radius_bond', 'file': 'templ_enum.cif'}]), ('_atom_sites_cartn_transform.mat_22', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_y', [{'save': 'Cartn_coord', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_21', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.dispersion_real_cu', [{'save': 'dispersion_real_cu', 'file': 'templ_enum.cif'}]), ('_atom_sites_fract_transform.mat_32', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_geom_contact.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_geom_hbond.site_symmetry_a', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_33_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_chi', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_32', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.vec_1', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_cell.length_b', [{'save': 'cell_length', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_z_su', [{'save': 'Cartn_coord_su', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_b3', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_b3', 'file': 'templ_enum.cif'}]), ('_atom_site_aniso.u_13', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.32', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_12', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.vec_2', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.hi_ang_fox_c3', [{'save': 'hi_ang_Fox_coeffs', 'file': 'templ_attr.cif'}, {'save': 'hi_ang_Fox_c3', 'file': 'templ_enum.cif'}]), ('_diffrn_orient_refln.angle_phi', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_geom_contact.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_a1', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_a1', 'file': 'templ_enum.cif'}]), ('_diffrn_reflns.limit_k_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_display_colour.green', [{'save': 'display_colour', 'file': 'templ_attr.cif'}]), ('_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.dispersion_real_mo', [{'save': 'dispersion_real_mo', 'file': 'templ_enum.cif'}]), ('_diffrn_reflns.limit_h_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_hbond.atom_site_label_a', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_diffrn_standard_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_omega', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.diffr_phi', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_13', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_model_site.display_colour', [{'save': 'colour_RGB', 'file': 'templ_enum.cif'}, {'save': 'colour_hue', 'file': 'templ_enum.cif'}]), ('_atom_site_aniso.u_22_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_cell.length_c_su', [{'save': 'cell_length_su', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_k_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_space_group.name_schoenflies', [{'file': 'templ_enum.cif', 'save': 'Schoenflies'}]), ('_atom_type_scat.cromer_mann_a4', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_a4', 'file': 'templ_enum.cif'}]), ('_atom_site.label_component_0', [{'save': 'label_component', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_5', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_12', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_geom_bond.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_display_colour.hue', [{'save': 'colour_RGB', 'file': 'templ_enum.cif'}]), ('_diffrn_reflns_transf_matrix.33', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_21', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}])] 232s TEMPL_ATTR1.4.08 is a DDLm dictionary 232s Import mode contents applied to following frames 232s [] 232s Importing following frames in mode contents 232s [] 232s Loopable cats:[] 232s Expansion list:{} 232s Expansion cat/obj values: {} 232s Keys for categories{} 232s Added file:///tmp/autopkgtest.Sdh1QQ/build.422/src/dictionaries/templ_attr.cif to cached dictionaries 232s COM_VAL1.4.05 is a DDLm dictionary 232s Import mode contents applied to following frames 232s [] 232s Importing following frames in mode contents 232s [] 232s Loopable cats:[] 232s Expansion list:{} 232s Expansion cat/obj values: {} 232s Keys for categories{} 232s Added file:///tmp/autopkgtest.Sdh1QQ/build.422/src/dictionaries/templ_enum.cif to cached dictionaries 232s Loopable cats:['diffrn_standard_refln', 'diffrn_radiation_wavelength', 'geom_hbond', 'diffrn_orient_refln', 'atom_site_aniso', 'space_group_wyckoff', 'publ_author', 'diffrn_attenuator', 'refine_ls_class', 'publ_manuscript_incl_extra', 'atom_type', 'model_site', 'audit_link', 'reflns_class', 'display_colour', 'valence_ref', 'journal_index', 'reflns_shell', 'publ_body', 'geom_contact', 'citation_author', 'valence_param', 'diffrn_refln', 'atom_type_scat', 'publ_contact_author', 'space_group_symop', 'diffrn_scale_group', 'geom_angle', 'cell_measurement_refln', 'geom_bond', 'chemical_conn_atom', 'reflns_scale', 'chemical_conn_bond', 'geom_torsion', 'exptl_crystal_face', 'citation', 'refln', 'citation_editor', 'audit_contact_author', 'audit_author', 'atom_site', 'diffrn_reflns_class', 'space_group_generator'] 232s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 232s Expansion cat/obj values: {('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12']} 232s Keys for categories{'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'publ_author': [['_publ_author.name']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'refine_ls_class': [['_refine_ls_class.code']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'model_site': [['_model_site.label', '_model_site.symop']], 'audit_link': [['_audit_link.block_code']], 'reflns_class': [['_reflns_class.code']], 'display_colour': [['_display_colour.hue']], 'valence_ref': [['_valence_ref.id']], 'journal_index': [['_journal_index.id']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'publ_body': [['_publ_body.label']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'valence_param': [['_valence_param.id']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'publ_contact_author': [['_publ_contact_author.name']], 'space_group_symop': [['_space_group_symop.id']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'reflns_scale': [['_reflns_scale.group_code']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'citation': [['_citation.id']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'audit_contact_author': [['_audit_contact_author.name']], 'audit_author': [['_audit_author.name']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'space_group_generator': [['_space_group_generator.key']]}....../usr/lib/python3.13/unittest/case.py:606: ResourceWarning: unclosed file <_io.TextIOWrapper name='tests/cif2goodtest_1.2.cif' mode='w' encoding='UTF-8'> 232s if method() is not None: 232s ResourceWarning: Enable tracemalloc to get the object allocation traceback 234s ......... 234s Writing Test, 234s WARNING: following blocks not output: ['savelevel1', 'savelevel2'] 234s The comma is ok if, the quotes 234s are ok 234s Writing Test, 234s All blocks output. 234s Result: [['i', 4.2], ['j', 1.5], ['lmnop', -4.5]] 234s ['Real', 'Real', 'Real'] 234s ['Real', ['Integer', 'Real'], 'Real'] 234s CIF_CORE3.0.06 is a DDLm dictionary 234s Import mode All applied to following frames 234s ['_diffrn_refln.counts_bg_1', '_atom_site_aniso.u_33', '_geom_hbond.atom_site_label_d', '_diffrn_orient_matrix.ub_22', '_atom_site.label_component_6', '_diffrn_standard_refln.index_k', '_atom_site_aniso.b_13', '_atom_type.element_symbol', '_geom_contact.atom_site_label_2', '_diffrn_orient_refln.angle_omega', '_reflns.limit_h_min', '_reflns.limit_l_min', '_exptl_crystal_face.diffr_kappa', '_atom_type_scat.hi_ang_fox_c2', '_diffrn_orient_matrix.ub_31', '_atom_site.cartn_x_su', '_geom_torsion.site_symmetry_4', '_atom_site_aniso.u_33_su', '_atom_type_scat.cromer_mann_b2', '_diffrn_orient_refln.angle_kappa', '_diffrn_refln.counts_total', '_atom_site_aniso.b_23_su', '_cell_measurement_refln.index_k', '_diffrn_reflns_transf_matrix.12', '_diffrn_orient_refln.angle_chi', '_atom_site.cartn_y_su', '_cell.length_a', '_diffrn_refln.index_k', '_atom_site_aniso.u_23_su', '_diffrn_orient_matrix.ub_32', '_diffrn_refln.angle_psi', '_atom_site.label_component_4', '_cell_measurement_refln.index_h', '_atom_site_aniso.b_22', '_cell.angle_gamma_su', '_cell_measurement_refln.index_l', '_geom_torsion.atom_site_label_2', '_exptl_crystal_face.diffr_chi', '_geom_angle.site_symmetry_3', '_diffrn_refln.index_h', '_exptl_crystal_face.diffr_psi', '_geom_angle.site_symmetry_1', '_atom_sites_cartn_transform.vec_2', '_cell.angle_beta', '_atom_sites_fract_transform.mat_22', '_atom_site_aniso.b_11_su', '_atom_sites_fract_transform.mat_13', '_reflns.limit_k_min', '_diffrn_reflns_transf_matrix.13', '_geom_bond.atom_site_label_1', '_diffrn_refln.counts_bg_2', '_diffrn_reflns.limit_l_min', '_atom_site_aniso.u_11', '_atom_sites_cartn_transform.mat_11', '_diffrn_orient_matrix.ub_13', '_diffrn_reflns.limit_l_max', '_atom_sites_fract_transform.mat_11', '_display_colour.blue', '_refln.index_l', '_diffrn_orient_refln.angle_psi', '_atom_sites_fract_transform.mat_23', '_atom_type.atomic_mass', '_atom_sites_fract_transform.mat_31', '_geom_angle.atom_site_label_3', '_atom_site_aniso.b_33', '_atom_site_aniso.b_11', '_diffrn_reflns_transf_matrix.11', '_geom_bond.site_symmetry_1', '_atom_site.fract_y_su', '_geom_torsion.atom_site_label_4', '_reflns.limit_l_max', '_atom_site.fract_z_su', '_diffrn_refln.counts_peak', '_space_group.name_h-m_ref', '_atom_site.label_component_2', '_cell.angle_beta_su', '_atom_site_aniso.u_23', '_geom_torsion.site_symmetry_2', '_diffrn_orient_refln.index_l', '_atom_sites_cartn_transform.mat_33', '_geom_torsion.atom_site_label_3', '_atom_site.label_component_1', '_atom_sites_cartn_transform.mat_31', '_geom_angle.atom_site_label_1', '_diffrn_orient_refln.index_k', '_atom_sites_fract_transform.mat_33', '_atom_site_aniso.u_11_su', '_atom_sites_cartn_transform.mat_23', '_cell.length_b_su', '_exptl_crystal_appearance.hue', '_atom_site.label_component_3', '_geom_bond.atom_site_label_2', '_atom_site.fract_z', '_cell.angle_alpha_su', '_diffrn_orient_matrix.ub_11', '_atom_sites_fract_transform.vec_3', '_display_colour.red', '_diffrn_reflns_transf_matrix.31', '_atom_site.fract_y', '_atom_site_aniso.b_13_su', '_geom_torsion.site_symmetry_3', '_diffrn_reflns.limit_h_min', '_diffrn_standard_refln.index_h', '_cell.angle_gamma', '_atom_site_aniso.u_13_su', '_atom_type_scat.hi_ang_fox_c1', '_diffrn_reflns_transf_matrix.22', '_atom_site.label', '_atom_type.electron_count', '_atom_type_scat.cromer_mann_c', '_diffrn_orient_refln.index_h', '_model_site.symop', '_atom_site_aniso.u_22', '_geom_angle.site_symmetry_2', '_atom_site.fract_x', '_atom_type.atomic_number', '_diffrn_orient_matrix.ub_23', '_atom_site.cartn_z', '_atom_sites_fract_transform.mat_12', '_diffrn_orient_matrix.ub_12', '_atom_type_scat.cromer_mann_b1', '_geom_hbond.site_symmetry_h', '_atom_type.display_colour', '_atom_site_aniso.b_12_su', '_diffrn_refln.angle_phi', '_diffrn_refln.angle_theta', '_reflns.limit_h_max', '_geom_torsion.atom_site_label_1', '_atom_type_scat.hi_ang_fox_c0', '_diffrn_source.target', '_geom_torsion.site_symmetry_1', '_geom_hbond.atom_site_label_h', '_diffrn_reflns_transf_matrix.23', '_atom_type_scat.dispersion_imag_mo', '_diffrn_orient_matrix.ub_33', '_atom_site_aniso.b_23', '_exptl_crystal_face.index_h', '_refln.index_k', '_diffrn_refln.counts_net', '_diffrn_orient_matrix.ub_21', '_atom_site.cartn_x', '_atom_sites_cartn_transform.vec_1', '_cell.angle_alpha', '_atom_type_scat.cromer_mann_b4', '_atom_site.fract_x_su', '_geom_hbond.site_symmetry_d', '_atom_sites_cartn_transform.mat_12', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.cromer_mann_a3', '_cell.length_c', '_reflns.limit_k_max', '_exptl_crystal_face.index_k', '_diffrn_reflns_transf_matrix.21', '_diffrn_refln.angle_kappa', '_atom_site_aniso.b_22_su', '_diffrn_orient_refln.angle_theta', '_cell.length_a_su', '_atom_site_aniso.u_12_su', '_atom_type_scat.cromer_mann_a2', '_geom_contact.site_symmetry_1', '_atom_sites_cartn_transform.vec_3', '_atom_type.radius_bond', '_atom_sites_cartn_transform.mat_22', '_atom_site.cartn_y', '_atom_sites_cartn_transform.mat_21', '_atom_type_scat.dispersion_real_cu', '_atom_sites_fract_transform.mat_32', '_geom_contact.atom_site_label_1', '_geom_hbond.site_symmetry_a', '_atom_site_aniso.b_33_su', '_diffrn_refln.angle_chi', '_atom_sites_cartn_transform.mat_32', '_atom_sites_fract_transform.vec_1', '_cell.length_b', '_atom_site.cartn_z_su', '_atom_type_scat.cromer_mann_b3', '_atom_site_aniso.u_13', '_diffrn_refln.index_l', '_diffrn_reflns_transf_matrix.32', '_atom_site_aniso.b_12', '_atom_sites_fract_transform.vec_2', '_atom_type_scat.hi_ang_fox_c3', '_diffrn_orient_refln.angle_phi', '_geom_contact.site_symmetry_2', '_atom_type_scat.cromer_mann_a1', '_diffrn_reflns.limit_k_min', '_display_colour.green', '_refln.index_h', '_atom_type_scat.dispersion_real_mo', '_diffrn_reflns.limit_h_max', '_geom_hbond.atom_site_label_a', '_diffrn_standard_refln.index_l', '_diffrn_refln.angle_omega', '_exptl_crystal_face.diffr_phi', '_atom_sites_cartn_transform.mat_13', '_exptl_crystal_face.index_l', '_model_site.display_colour', '_atom_site_aniso.u_22_su', '_cell.length_c_su', '_diffrn_reflns.limit_k_max', '_space_group.name_schoenflies', '_atom_type_scat.cromer_mann_a4', '_atom_site.label_component_0', '_atom_site.label_component_5', '_atom_site_aniso.u_12', '_geom_bond.site_symmetry_2', '_display_colour.hue', '_diffrn_reflns_transf_matrix.33', '_atom_sites_fract_transform.mat_21'] 234s TEMPL_ATTR1.4.08 is a DDLm dictionary 234s Import mode All applied to following frames 234s [] 234s Loopable cats:[] 234s Expansion list:{} 234s Expansion cat/obj values: {} 234s Keys for categories{} 234s Added file:///tmp/autopkgtest.Sdh1QQ/build.422/src/dictionaries/templ_attr.cif to cached dictionaries 234s COM_VAL1.4.05 is a DDLm dictionary 234s Import mode All applied to following frames 234s [] 234s Loopable cats:[] 234s Expansion list:{} 234s Expansion cat/obj values: {} 234s Keys for categories{} 234s Added file:///tmp/autopkgtest.Sdh1QQ/build.422/src/dictionaries/templ_enum.cif to cached dictionaries 234s Loopable cats:['diffrn_standard_refln', 'diffrn_radiation_wavelength', 'geom_hbond', 'diffrn_orient_refln', 'atom_site_aniso', 'space_group_wyckoff', 'publ_author', 'diffrn_attenuator', 'refine_ls_class', 'publ_manuscript_incl_extra', 'atom_type', 'model_site', 'audit_link', 'reflns_class', 'display_colour', 'valence_ref', 'journal_index', 'reflns_shell', 'publ_body', 'geom_contact', 'citation_author', 'valence_param', 'diffrn_refln', 'atom_type_scat', 'publ_contact_author', 'space_group_symop', 'diffrn_scale_group', 'geom_angle', 'cell_measurement_refln', 'geom_bond', 'chemical_conn_atom', 'reflns_scale', 'chemical_conn_bond', 'geom_torsion', 'exptl_crystal_face', 'citation', 'refln', 'citation_editor', 'audit_contact_author', 'audit_author', 'atom_site', 'diffrn_reflns_class', 'space_group_generator'] 234s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 234s Expansion cat/obj values: {('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12']} 234s Keys for categories{'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'publ_author': [['_publ_author.name']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'refine_ls_class': [['_refine_ls_class.code']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'model_site': [['_model_site.label', '_model_site.symop']], 'audit_link': [['_audit_link.block_code']], 'reflns_class': [['_reflns_class.code']], 'display_colour': [['_display_colour.hue']], 'valence_ref': [['_valence_ref.id']], 'journal_index': [['_journal_index.id']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'publ_body': [['_publ_body.label']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'valence_param': [['_valence_param.id']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'publ_contact_author': [['_publ_contact_author.name']], 'space_group_symop': [['_space_group_symop.id']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'reflns_scale': [['_reflns_scale.group_code']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'citation': [['_citation.id']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'audit_contact_author': [['_audit_contact_author.name']], 'audit_author': [['_audit_author.name']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'space_group_generator': [['_space_group_generator.key']]} 234s Doing full dictionary initialisation 234s Target id: _diffrn_orient_matrix.ubij 234s Found explicit loop category alias: o for diffrn_orient_matrix 234s Target id: _space_group_symop.r 234s Target id: _refln.sin_theta_over_lambda 234s Found explicit loop category alias: r for refln 234s Target id: _cell.atomic_mass 234s Target id: _cell.metric_tensor 234s Found explicit loop category alias: c for cell 234s Target id: _geom_hbond.distance_da 234s Found explicit loop category alias: g for geom_hbond 234s Found category used as item tag: subscribing 234s Set sub_subject to atom_site 234s Found category used as item tag: subscribing 234s Set sub_subject to atom_site 234s Target id: _display_colour.rgb 234s Found explicit loop category alias: c for display_colour 234s Target id: _atom_site.cartn_xyz 234s Found explicit loop category alias: a for atom_site 234s Target id: _atom_site_aniso.matrix_u 234s Found explicit loop category alias: a for atom_site_aniso 234s Target id: _refln.form_factor_table 234s Found explicit loop category alias: r for refln 234s Target id: _exptl_crystal.density_diffrn 234s Target id: _refine_ls.f_calc_precision 234s Target id: _atom_type_scat.dispersion 234s Found explicit loop category alias: s for atom_type_scat 234s Target id: _refine_diff.density_rms 234s Target id: _refln.a_calc 234s Target id: _refln.f_meas 234s Target id: _model_site.adp_matrix_beta 234s Found explicit loop category alias: m for model_site 234s Set sub_subject to atom_site 234s Set sub_subject to space_group_symop 234s Target id: _refln.f_meas_su 234s Target id: _space_group_symop.seitz_matrix 234s Target id: _refine_ls.r_factor_all 234s Target id: _atom_type_scat.cromer_mann_coeffs 234s Found explicit loop category alias: t for atom_type_scat 234s Target id: _geom_contact.distance 234s Found explicit loop category alias: c for geom_contact 234s Found category used as item tag: subscribing 234s Set sub_subject to atom_site 234s Target id: _atom_sites_cartn_transform.mat_11 234s Target id: atom_type 234s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 234s typelist = list() 234s __pyallitems = {'_atom_site.Cartn_y_su', '_atom_site.disorder_assembly', '_atom_site_aniso.B_23_su', '_atom_site.fract_y', '_atom_site_aniso.B_22', '_atom_site.calc_flag', '_atom_site.label_component_6', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_12', '_atom_site.Cartn_x_su', '_atom_site.refinement_flags_occupancy', '_atom_site.Cartn_z', '_atom_site.Cartn_x', '_atom_site.Cartn_y', '_atom_site_aniso.U_13_su', '_atom_site.U_iso_or_equiv', '_atom_site.type_symbol', '_atom_site.calc_attached_atom', '_atom_site.label', '_atom_site.Wyckoff_symbol', '_atom_site.constraints', '_atom_site.chemical_conn_number', '_atom_site.occupancy_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_23', '_atom_site_aniso.U_23_su', '_atom_site_aniso.matrix_B', '_atom_site.fract_x', '_atom_site_aniso.ratio', '_atom_site.fract_xyz', '_atom_site.tensor_beta', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.B_12_su', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22', '_atom_site.description', '_atom_site.fract_y_su', '_atom_site.fract_z_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_11_su', '_atom_site.label_component_2', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_11_su', '_atom_site.restraints', '_atom_site_aniso.U_11', '_atom_site_aniso.U_12_su', '_atom_site.adp_type', '_atom_site_aniso.B_22_su', '_atom_site.occupancy', '_atom_site_aniso.B_13', '_atom_site.label_component_1', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_12', '_atom_site.label_component_4', '_atom_site.disorder_group', '_atom_site.refinement_flags', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_23', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.B_33_su', '_atom_site.fract_x_su', '_atom_site.site_symmetry_order', '_atom_site.B_iso_or_equiv', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_11', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_13', '_atom_site.label_component_3', '_atom_site_aniso.B_33', '_atom_site.fract_z', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_0', '_atom_site_aniso.U_22_su', '_atom_site.label_component_5', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Cartn_z_su', '_atom_site.attached_hydrogens'} 234s print('names in cat = %s' % repr(__pyallitems)) 234s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 234s print('names in cat -> %s' % repr(__pycitems)) 234s if len(__pycitems)==0: 234s __pydummy = ciffile['_atom_site.label'] 234s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 234s print('After category creation, names in cat ->' + repr(__pycitems)) 234s 234s __loop_range1 = range(len(ciffile[__pycitems[0]])) 234s for __pi1 in __loop_range1: 234s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 234s if type not in typelist: 234s typelist = drel_runtime.aug_append(typelist,type) 234s 234s 234s 234s for type in copy(typelist): 234s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 234s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 234s 234s 234s 234s Target id: _cell.volume 234s Found explicit loop category alias: c for cell 234s Target id: model_site 234s Found category used as item tag: subscribing 234s Set sub_subject to atom_type 234s Found category used as item tag: subscribing 234s Set sub_subject to atom_type 234s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 234s atomlist = list() 234s __pyallitems = {'_atom_site.Cartn_y_su', '_atom_site.disorder_assembly', '_atom_site_aniso.B_23_su', '_atom_site.fract_y', '_atom_site_aniso.B_22', '_atom_site.calc_flag', '_atom_site.label_component_6', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_12', '_atom_site.Cartn_x_su', '_atom_site.refinement_flags_occupancy', '_atom_site.Cartn_z', '_atom_site.Cartn_x', '_atom_site.Cartn_y', '_atom_site_aniso.U_13_su', '_atom_site.U_iso_or_equiv', '_atom_site.type_symbol', '_atom_site.calc_attached_atom', '_atom_site.label', '_atom_site.Wyckoff_symbol', '_atom_site.constraints', '_atom_site.chemical_conn_number', '_atom_site.occupancy_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_23', '_atom_site_aniso.U_23_su', '_atom_site_aniso.matrix_B', '_atom_site.fract_x', '_atom_site_aniso.ratio', '_atom_site.fract_xyz', '_atom_site.tensor_beta', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.B_12_su', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22', '_atom_site.description', '_atom_site.fract_y_su', '_atom_site.fract_z_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_11_su', '_atom_site.label_component_2', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_11_su', '_atom_site.restraints', '_atom_site_aniso.U_11', '_atom_site_aniso.U_12_su', '_atom_site.adp_type', '_atom_site_aniso.B_22_su', '_atom_site.occupancy', '_atom_site_aniso.B_13', '_atom_site.label_component_1', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_12', '_atom_site.label_component_4', '_atom_site.disorder_group', '_atom_site.refinement_flags', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_23', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.B_33_su', '_atom_site.fract_x_su', '_atom_site.site_symmetry_order', '_atom_site.B_iso_or_equiv', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_11', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_13', '_atom_site.label_component_3', '_atom_site_aniso.B_33', '_atom_site.fract_z', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_0', '_atom_site_aniso.U_22_su', '_atom_site.label_component_5', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Cartn_z_su', '_atom_site.attached_hydrogens'} 234s print('names in cat = %s' % repr(__pyallitems)) 234s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 234s print('names in cat -> %s' % repr(__pycitems)) 234s if len(__pycitems)==0: 234s __pydummy = ciffile['_atom_site.label'] 234s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 234s print('After category creation, names in cat ->' + repr(__pycitems)) 234s 234s __loop_range1 = range(len(ciffile[__pycitems[0]])) 234s for __pi1 in __loop_range1: 234s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 234s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 234s 234s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 234s 234s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 234s 234s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 234s 234s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 234s 234s 234s molelist = list() 234s dmin = ciffile['_geom.bond_distance_min'] 234s m = 0 234s n = 0 234s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 234s if m1!=0: 234s continue 234s 234s m = drel_runtime.aug_add(m,1) 234s 234s n = drel_runtime.aug_add(n,1) 234s 234s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 234s 234s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 234s 234s while True: 234s connect = "no" 234s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 234s if m2!=m: 234s continue 234s 234s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 234s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 234s __pyallitems = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 234s print('names in cat = %s' % repr(__pyallitems)) 234s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 234s print('names in cat -> %s' % repr(__pycitems)) 234s if len(__pycitems)==0: 234s __pydummy = ciffile['_space_group_symop.id'] 234s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 234s print('After category creation, names in cat ->' + repr(__pycitems)) 234s 234s __loop_range2 = range(len(ciffile[__pycitems[0]])) 234s for ns in __loop_range2: 234s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 234s bxyz,tran = Closest( axyz,a2,ciffile) 234s 234s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 234s 234s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 234s 234s if d>dmin and d %s' % repr(__pycitems)) 234s if len(__pycitems)==0: 234s __pydummy = ciffile['_model_site.label'] 234s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 234s print('After category creation, names in cat ->' + repr(__pycitems)) 234s 234s __loop_range1 = range(len(ciffile[__pycitems[0]])) 234s for __pi1 in __loop_range1: 234s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 234s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 234s 234s __pyallitems = {'_model_site.index', '_model_site.type_symbol', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.radius_contact', '_model_site.adp_matrix_beta'} 234s print('names in cat = %s' % repr(__pyallitems)) 234s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 234s print('names in cat -> %s' % repr(__pycitems)) 234s if len(__pycitems)==0: 234s __pydummy = ciffile['_model_site.label'] 234s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 234s print('After category creation, names in cat ->' + repr(__pycitems)) 234s 234s __loop_range2 = range(len(ciffile[__pycitems[0]])) 234s for __pi2 in __loop_range2: 234s if ciffile["_model_site.symop"][__pi2]!='1_555': 234s continue 234s 234s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 234s 234s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 234s 234s label = ciffile["_model_site.label"][__pi2] 234s 234s __pyallitems = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 234s print('names in cat = %s' % repr(__pyallitems)) 234s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 234s print('names in cat -> %s' % repr(__pycitems)) 234s if len(__pycitems)==0: 234s __pydummy = ciffile['_space_group_symop.id'] 234s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 234s print('After category creation, names in cat ->' + repr(__pycitems)) 234s 234s __loop_range3 = range(len(ciffile[__pycitems[0]])) 234s for ns in __loop_range3: 234s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) 234s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 234s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 234s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 234s tran = list( StarList([i,j,k])) 234s bxyz = drel_runtime.drel_add(axyz,tran) 234s 234s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 234s 234s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 234s 234s if dradc: 234s continue 234s 234s 234s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 234s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 234s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 234s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 234s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 234s 234s 234s 234s 234s 234s 234s 234s 234s 234s 234s 234s 234s Target id: _exptl_crystal.f_000 234s Target id: _geom_hbond.angle_dha 234s Found explicit loop category alias: a for geom_hbond 234s Found category used as item tag: subscribing 234s Set sub_subject to atom_site 234s Target id: _atom_sites_cartn_transform.mat_23 234s Target id: _atom_type.key 234s Target id: _refln.a_meas 234s Target id: _refln.f_calc 234s Target id: _cell.reciprocal_angle_alpha 234s Found explicit loop category alias: c for cell 234s Target id: _refine_diff.density_min 234s Target id: _refln.f_squared_meas 234s Target id: _cell.reciprocal_vector_c 234s Found explicit loop category alias: c for cell 234s Target id: _cell.vector_b 234s Target id: _cell.reciprocal_orthogonal_matrix 234s Target id: _atom_type_scat.dispersion_imag 234s Found explicit loop category alias: q for atom_type_scat 234s Target id: _refln.b_meas 234s Target id: _atom_site.type_symbol 234s Target id: _refln.f_squared_calc 234s Target id: _atom_site.fract_xyz 234s Found explicit loop category alias: a for atom_site 234s Target id: _cell.reciprocal_length_c 234s Target id: _atom_site.tensor_beta 234s Found explicit loop category alias: a for atom_site 234s Target id: _model_site.radius_contact 234s Found explicit loop category alias: m for model_site 234s Found category used as item tag: subscribing 234s Set sub_subject to atom_type 234s Target id: _space_group.crystal_system 234s Target id: _space_group_symop.t 234s Target id: _cell.orthogonal_matrix 234s Found explicit loop category alias: c for cell 234s Target id: _reflns.limit_min 234s Found explicit loop category alias: t for reflns 234s Target id: _cell.reciprocal_metric_tensor 234s Found explicit loop category alias: c for cell 234s Target id: _exptl_crystal_face.hkl 234s Found explicit loop category alias: f for exptl_crystal_face 234s Target id: _atom_sites_fract_transform.matrix 234s Found explicit loop category alias: a for atom_sites_fract_transform 234s Target id: _atom_sites_fract_transform.vector 234s Found explicit loop category alias: t for atom_sites_fract_transform 234s Target id: _cell.reciprocal_angle_beta 234s Found explicit loop category alias: c for cell 234s Target id: _refln.d_spacing 234s Target id: _space_group_symop.id 234s Target id: _refln.intensity_calc 234s Target id: _atom_sites_cartn_transform.mat_12 234s Target id: _refln.phase_calc 234s Target id: geom_angle 234s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 234s dmin = ciffile['_geom.bond_distance_min'] 234s __pyallitems = {'_model_site.index', '_model_site.type_symbol', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.radius_contact', '_model_site.adp_matrix_beta'} 234s print('names in cat = %s' % repr(__pyallitems)) 234s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 234s print('names in cat -> %s' % repr(__pycitems)) 234s if len(__pycitems)==0: 234s __pydummy = ciffile['_model_site.label'] 234s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 234s print('After category creation, names in cat ->' + repr(__pycitems)) 234s 234s __loop_range1 = range(len(ciffile[__pycitems[0]])) 234s for i in __loop_range1: 234s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 234s __pyallitems = {'_model_site.index', '_model_site.type_symbol', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.radius_contact', '_model_site.adp_matrix_beta'} 234s print('names in cat = %s' % repr(__pyallitems)) 234s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 234s print('names in cat -> %s' % repr(__pycitems)) 234s if len(__pycitems)==0: 234s __pydummy = ciffile['_model_site.label'] 234s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 234s print('After category creation, names in cat ->' + repr(__pycitems)) 234s 234s __loop_range2 = range(len(ciffile[__pycitems[0]])) 234s for j in __loop_range2: 234s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 234s continue 234s 234s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 234s 234s d1 = numpy.linalg.norm( v1) 234s 234s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 234s continue 234s 234s 234s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 234s 234s __pyallitems = {'_model_site.index', '_model_site.type_symbol', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.radius_contact', '_model_site.adp_matrix_beta'} 234s print('names in cat = %s' % repr(__pyallitems)) 234s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 234s print('names in cat -> %s' % repr(__pycitems)) 234s if len(__pycitems)==0: 234s __pydummy = ciffile['_model_site.label'] 234s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 234s print('After category creation, names in cat ->' + repr(__pycitems)) 234s 234s __loop_range3 = range(len(ciffile[__pycitems[0]])) 234s __loop_range3 = [a for a in __loop_range3 if a > j] 234s for k in __loop_range3: 234s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 234s continue 234s 234s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 234s 234s d2 = numpy.linalg.norm( v2) 234s 234s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 234s continue 234s 234s 234s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 234s 234s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 234s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 234s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 234s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 234s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 234s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 234s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 234s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 234s 234s 234s 234s 234s 234s 234s 234s 234s Target id: _diffrn_reflns_transf_matrix.tij 234s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 234s Target id: _atom_site_aniso.matrix_b 234s Found explicit loop category alias: a for atom_site_aniso 234s Target id: _atom_type_scat.hi_ang_fox_coeffs 234s Found explicit loop category alias: t for atom_type_scat 234s Target id: _atom_type.number_in_cell 234s Found explicit loop category alias: t for atom_type 234s Target id: _geom_hbond.distance_ha 234s Found explicit loop category alias: g for geom_hbond 234s Found category used as item tag: subscribing 234s Set sub_subject to atom_site 234s Found category used as item tag: subscribing 234s Set sub_subject to atom_site 234s Target id: geom_bond 234s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 234s dmin = ciffile['_geom.bond_distance_min'] 234s __pyallitems = {'_model_site.index', '_model_site.type_symbol', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.radius_contact', '_model_site.adp_matrix_beta'} 234s print('names in cat = %s' % repr(__pyallitems)) 234s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 234s print('names in cat -> %s' % repr(__pycitems)) 234s if len(__pycitems)==0: 234s __pydummy = ciffile['_model_site.label'] 234s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 234s print('After category creation, names in cat ->' + repr(__pycitems)) 234s 234s __loop_range1 = range(len(ciffile[__pycitems[0]])) 234s for i in __loop_range1: 234s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 234s __pyallitems = {'_model_site.index', '_model_site.type_symbol', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.radius_contact', '_model_site.adp_matrix_beta'} 234s print('names in cat = %s' % repr(__pyallitems)) 234s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 234s print('names in cat -> %s' % repr(__pycitems)) 234s if len(__pycitems)==0: 234s __pydummy = ciffile['_model_site.label'] 234s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 234s print('After category creation, names in cat ->' + repr(__pycitems)) 234s 234s __loop_range2 = range(len(ciffile[__pycitems[0]])) 234s for j in __loop_range2: 234s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 234s continue 234s 234s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 234s 234s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 234s continue 234s 234s 234s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 234s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 234s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 234s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 234s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 234s 234s 234s 234s 234s 234s 234s Target id: _model_site.cartn_xyz 234s Found explicit loop category alias: m for model_site 234s Target id: _exptl_crystal.colour 234s Target id: _space_group_symop.rt 234s Target id: _cell.reciprocal_angle_gamma 234s Found explicit loop category alias: c for cell 234s Target id: _atom_sites_cartn_transform.mat_22 234s Target id: _atom_sites_cartn_transform.mat_21 234s Target id: _space_group.multiplicity 234s Target id: _cell.reciprocal_vector_a 234s Found explicit loop category alias: c for cell 234s Target id: geom_torsion 234s Syntax error at position 1410, line 5010 token =, value = 234s Surrounding text: .atom_site_label_1 = m1.label 234s .atom_site_label_2 *= m2.label 234s .atom_site_label_3 = m3.label 234s 234s Syntax error in method for geom_torsion; leaving as is 234s ("", 'SyntaxError()') 234s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 234s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 234s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 234s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 234s ~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 234s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 234s tok = call_errorfunc(self.errorfunc, errtoken, self) 234s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 234s r = errorfunc(token) 234s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 234s raise SyntaxError 234s None 234s Target id: _atom_sites_cartn_transform.mat_32 234s Target id: _diffrn_standard_refln.hkl 234s Found explicit loop category alias: d for diffrn_standard_refln 234s Target id: _refln.b_calc 234s Target id: _cell_measurement_refln.hkl 234s Found explicit loop category alias: c for cell_measurement_refln 234s Target id: _atom_type.radius_contact 234s Target id: _cell.reciprocal_length_a 234s Target id: _model_site.adp_eigen_system 234s Target id: _atom_type_scat.dispersion_real 234s Found explicit loop category alias: q for atom_type_scat 234s Target id: _model_site.radius_bond 234s Found explicit loop category alias: m for model_site 234s Found category used as item tag: subscribing 234s Set sub_subject to atom_type 234s Target id: _model_site.fract_xyz 234s Found explicit loop category alias: m for model_site 234s Found category used as item tag: subscribing 234s Set sub_subject to atom_site 234s Target id: _diffrn_orient_refln.hkl 234s Found explicit loop category alias: a for diffrn_orient_refln 234s Target id: _geom_bond.distance 234s Found explicit loop category alias: b for geom_bond 234s Found category used as item tag: subscribing 234s Set sub_subject to atom_site 234s Target id: _atom_sites_cartn_transform.mat_13 234s Target id: _refine_diff.density_max 234s Target id: _reflns.limit_max 234s Found explicit loop category alias: t for reflns 234s Target id: _cell.convert_uij_to_betaij 234s Found explicit loop category alias: c for cell 234s Target id: _refln.f_squared_meas_su 234s Target id: _atom_site_aniso.type_symbol 234s Target id: _geom_angle.value 234s Found explicit loop category alias: a for geom_angle 234s Found category used as item tag: subscribing 234s Set sub_subject to atom_site 234s Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] 234s Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] 234s Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 234s Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] 234s Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] 234s Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"] 234s Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] 234s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 234s def SymKey (s,ciffile): 234s if s=='.': 234s n = 1 234s 234s else: 234s n = int( s[0]) 234s 234s SymKey = n 234s 234s 234s return SymKey 234s 234s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 234s def Closest (v,w,ciffile): 234s d = numpy.subtract(v,w) 234s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 234s 234s Closest = list( [drel_runtime.drel_add(v,t),t]) 234s 234s 234s return Closest 234s 234s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 234s def AtomType (s,ciffile): 234s m = len( s) 234s n = 1 234s 234s if m>1 and s[1] not in '0123456789': 234s n = 2 234s 234s 234s if m>2 and s[2] in '+-': 234s n = 3 234s 234s 234s if m>3 and s[3] in '+-': 234s n = 4 234s 234s 234s AtomType = s[0:n] 234s 234s 234s return AtomType 234s 234s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 234s def SeitzFromJones (j,ciffile): 234s joneschrs = "123456xyz/,+- " 234s s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') 234s 234s axis = 0 234s 234s sign = 1 234s 234s inum = 0 234s 234s for i in range(0,numpy.subtract(len( j),1)+1,1): 234s c = j[i] 234s if c not in joneschrs: 234s print( 'illegal char in symmetry xyz') 234s 234s 234s if c==' ': 234s continue 234s 234s 234s if c==',': 234s axis = drel_runtime.aug_add(axis,1) 234s inum = 0 234s 234s sign = 1 234s 234s 234s elif c=='+': 234s sign = drel_runtime.drel_dot(+1,1) 234s 234s elif c=='-': 234s sign = drel_runtime.drel_dot(-1,1) 234s 234s elif c=='x': 234s s[axis,0] = sign 234s 234s elif c=='y': 234s s[axis,1] = sign 234s 234s elif c=='z': 234s s[axis,2] = sign 234s 234s else: 234s if inum==0: 234s m = int( c) 234s 234s if inum==1 and c!='/': 234s print( 'illegal num in symmetry xyz') 234s 234s 234s if inum==2: 234s n = int( c) 234s if n==5: 234s print( 'illegal translation in symmetry xyz') 234s 234s 234s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 234s 234s sign = 1 234s 234s 234s 234s inum = drel_runtime.aug_add(inum,1) 234s 234s 234s 234s 234s 234s SeitzFromJones = s 234s 234s 234s return SeitzFromJones 234s :8: PendingDeprecationWarning: the matrix subclass is not the recommended way to represent matrices or deal with linear algebra (see https://docs.scipy.org/doc/numpy/user/numpy-for-matlab-users.html). Please adjust your code to use regular ndarray. 234s /usr/lib/python3/dist-packages/CifFile/drel/drel_runtime.py:74: PendingDeprecationWarning: the matrix subclass is not the recommended way to represent matrices or deal with linear algebra (see https://docs.scipy.org/doc/numpy/user/numpy-for-matlab-users.html). Please adjust your code to use regular ndarray. 234s return numpy.matrix(input_arg),True 234s /usr/lib/python3/dist-packages/numpy/matrixlib/defmatrix.py:69: PendingDeprecationWarning: the matrix subclass is not the recommended way to represent matrices or deal with linear algebra (see https://docs.scipy.org/doc/numpy/user/numpy-for-matlab-users.html). Please adjust your code to use regular ndarray. 234s return matrix(data, dtype=dtype, copy=False) 235s . 235s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 235s def Symop (n,t,ciffile): 235s d = drel_runtime.drel_add(t,5) 235s Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) 235s 235s 235s return Symop 235s 235s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 235s def SymLat (s,ciffile): 235s if s[0]==' ': 235s v = StarList([5,5,5]) 235s 235s else: 235s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 235s 235s SymLat = numpy.subtract(v,5) 235s 235s 235s return SymLat 235s 235s Set sub_subject to space_group_symop 235s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 235s def SymEquiv (c,x,ciffile): 235s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 235s SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) 235s 235s 235s return SymEquiv 235s 235s _cell.volume: is_value False provide_value False value '635.3' 235s CalcOldAlias target is '635.3' 235s All recursive calls will set allow_defaults to False 235s Recursion watch: call stack: ['_cell_volume'] 235s Aliases for _cell_volume: [('_cell.volume', ['_cell.volume', '_cell_volume'])] 235s Executing function for _cell.volume: 235s Recursion watch: call stack: ['_cell_volume', '_cell.vector_a'] 235s Aliases for _cell.vector_a: [] 235s Executing function for _cell.vector_a: 235s Recursion watch: call stack: ['_cell_volume', '_cell.vector_a', '_cell.orthogonal_matrix'] 235s Aliases for _cell.orthogonal_matrix: [('_cell.orthogonal_matrix', ['_cell.orthogonal_matrix'])] 235s Executing function for _cell.orthogonal_matrix: 235s _cell.length_a: is_value False provide_value True value '11.520(12)' 235s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 235s Multiply 11.52 and 0.9998942911478927 235s Recursion watch: call stack: ['_cell_volume', '_cell.vector_a', '_cell.orthogonal_matrix', '_cell.reciprocal_angle_gamma'] 235s Aliases for _cell.reciprocal_angle_gamma: [('_cell.reciprocal_angle_gamma', ['_cell_reciprocal_angle_gamma', '_cell.reciprocal_angle_gamma'])] 235s Executing function for _cell.reciprocal_angle_gamma: 235s _cell.angle_alpha: is_value False provide_value True value '90.00000' 235s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 235s Multiply 6.123233995736766e-17 and -0.014539825647274367 235s _cell.angle_gamma: is_value False provide_value True value '90.00000' 235s _cell.angle_alpha: is_value False provide_value True value '90.00000' 235s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 235s Multiply 1.0 and 0.9998942911478927 235s Set _cell.reciprocal_angle_gamma to derived value 90.00000000000001 235s Multiply 11.518782234023725 and 1.0 235s _cell.length_a: is_value False provide_value True value '11.520(12)' 235s Multiply -1 and 11.52 235s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 235s Multiply -11.52 and 0.9998942911478927 235s _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 235s Multiply -11.518782234023725 and -1.6081226496766364e-16 235s _cell.length_b: is_value False provide_value True value '11.210(11)' 235s _cell.angle_alpha: is_value False provide_value True value '90.00000' 235s Multiply 11.21 and 1.0 235s _cell.length_a: is_value False provide_value True value '11.520(12)' 235s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 235s Multiply 11.52 and -0.014539825647274367 235s _cell.length_b: is_value False provide_value True value '11.210(11)' 235s _cell.angle_alpha: is_value False provide_value True value '90.00000' 235s Multiply 11.21 and 6.123233995736766e-17 235s _cell.length_c: is_value False provide_value True value '4.920(5)' 235s Set _cell.orthogonal_matrix to derived value [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 235s Multiply [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] and matrix([[1., 0., 0.]]) 235s Set _cell.vector_a to derived value array([ 1.15187822e+01, 1.85236146e-15, -1.67498791e-01]) 235s Recursion watch: call stack: ['_cell_volume', '_cell.vector_b'] 235s Aliases for _cell.vector_b: [] 235s Executing function for _cell.vector_b: 235s _cell.orthogonal_matrix: is_value False provide_value True value [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 235s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 235s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 235s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and matrix([[0., 1., 0.]]) 235s Set _cell.vector_b to derived value array([0.00000000e+00, 1.12100000e+01, 6.86414531e-16]) 235s Recursion watch: call stack: ['_cell_volume', '_cell.vector_c'] 235s Aliases for _cell.vector_c: [('_cell.vector_c', ['_cell.vector_c'])] 235s Executing function for _cell.vector_c: 235s _cell.orthogonal_matrix: is_value False provide_value True value [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 235s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 235s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 235s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and matrix([[0., 0., 1.]]) 235s Set _cell.vector_c to derived value array([0. , 0. , 4.92]) 235s Multiply array([ 1.15187822e+01, 1.85236146e-15, -1.67498791e-01]) and array([55.1532, 0. , 0. ]) 235s Set _cell_volume to derived value 635.2977003095574 235s CIF_CORE3.0.06 is a DDLm dictionary 235s Import mode All applied to following frames 235s ['_diffrn_refln.counts_bg_1', '_atom_site_aniso.u_33', '_geom_hbond.atom_site_label_d', '_diffrn_orient_matrix.ub_22', '_atom_site.label_component_6', '_diffrn_standard_refln.index_k', '_atom_site_aniso.b_13', '_atom_type.element_symbol', '_geom_contact.atom_site_label_2', '_diffrn_orient_refln.angle_omega', '_reflns.limit_h_min', '_reflns.limit_l_min', '_exptl_crystal_face.diffr_kappa', '_atom_type_scat.hi_ang_fox_c2', '_diffrn_orient_matrix.ub_31', '_atom_site.cartn_x_su', '_geom_torsion.site_symmetry_4', '_atom_site_aniso.u_33_su', '_atom_type_scat.cromer_mann_b2', '_diffrn_orient_refln.angle_kappa', '_diffrn_refln.counts_total', '_atom_site_aniso.b_23_su', '_cell_measurement_refln.index_k', '_diffrn_reflns_transf_matrix.12', '_diffrn_orient_refln.angle_chi', '_atom_site.cartn_y_su', '_cell.length_a', '_diffrn_refln.index_k', '_atom_site_aniso.u_23_su', '_diffrn_orient_matrix.ub_32', '_diffrn_refln.angle_psi', '_atom_site.label_component_4', '_cell_measurement_refln.index_h', '_atom_site_aniso.b_22', '_cell.angle_gamma_su', '_cell_measurement_refln.index_l', '_geom_torsion.atom_site_label_2', '_exptl_crystal_face.diffr_chi', '_geom_angle.site_symmetry_3', '_diffrn_refln.index_h', '_exptl_crystal_face.diffr_psi', '_geom_angle.site_symmetry_1', '_atom_sites_cartn_transform.vec_2', '_cell.angle_beta', '_atom_sites_fract_transform.mat_22', '_atom_site_aniso.b_11_su', '_atom_sites_fract_transform.mat_13', '_reflns.limit_k_min', '_diffrn_reflns_transf_matrix.13', '_geom_bond.atom_site_label_1', '_diffrn_refln.counts_bg_2', '_diffrn_reflns.limit_l_min', '_atom_site_aniso.u_11', '_atom_sites_cartn_transform.mat_11', '_diffrn_orient_matrix.ub_13', '_diffrn_reflns.limit_l_max', '_atom_sites_fract_transform.mat_11', '_display_colour.blue', '_refln.index_l', '_diffrn_orient_refln.angle_psi', '_atom_sites_fract_transform.mat_23', '_atom_type.atomic_mass', '_atom_sites_fract_transform.mat_31', '_geom_angle.atom_site_label_3', '_atom_site_aniso.b_33', '_atom_site_aniso.b_11', '_diffrn_reflns_transf_matrix.11', '_geom_bond.site_symmetry_1', '_atom_site.fract_y_su', '_geom_torsion.atom_site_label_4', '_reflns.limit_l_max', '_atom_site.fract_z_su', '_diffrn_refln.counts_peak', '_space_group.name_h-m_ref', '_atom_site.label_component_2', '_cell.angle_beta_su', '_atom_site_aniso.u_23', '_geom_torsion.site_symmetry_2', '_diffrn_orient_refln.index_l', '_atom_sites_cartn_transform.mat_33', '_geom_torsion.atom_site_label_3', '_atom_site.label_component_1', '_atom_sites_cartn_transform.mat_31', '_geom_angle.atom_site_label_1', '_diffrn_orient_refln.index_k', '_atom_sites_fract_transform.mat_33', '_atom_site_aniso.u_11_su', '_atom_sites_cartn_transform.mat_23', '_cell.length_b_su', '_exptl_crystal_appearance.hue', '_atom_site.label_component_3', '_geom_bond.atom_site_label_2', '_atom_site.fract_z', '_cell.angle_alpha_su', '_diffrn_orient_matrix.ub_11', '_atom_sites_fract_transform.vec_3', '_display_colour.red', '_diffrn_reflns_transf_matrix.31', '_atom_site.fract_y', '_atom_site_aniso.b_13_su', '_geom_torsion.site_symmetry_3', '_diffrn_reflns.limit_h_min', '_diffrn_standard_refln.index_h', '_cell.angle_gamma', '_atom_site_aniso.u_13_su', '_atom_type_scat.hi_ang_fox_c1', '_diffrn_reflns_transf_matrix.22', '_atom_site.label', '_atom_type.electron_count', '_atom_type_scat.cromer_mann_c', '_diffrn_orient_refln.index_h', '_model_site.symop', '_atom_site_aniso.u_22', '_geom_angle.site_symmetry_2', '_atom_site.fract_x', '_atom_type.atomic_number', '_diffrn_orient_matrix.ub_23', '_atom_site.cartn_z', '_atom_sites_fract_transform.mat_12', '_diffrn_orient_matrix.ub_12', '_atom_type_scat.cromer_mann_b1', '_geom_hbond.site_symmetry_h', '_atom_type.display_colour', '_atom_site_aniso.b_12_su', '_diffrn_refln.angle_phi', '_diffrn_refln.angle_theta', '_reflns.limit_h_max', '_geom_torsion.atom_site_label_1', '_atom_type_scat.hi_ang_fox_c0', '_diffrn_source.target', '_geom_torsion.site_symmetry_1', '_geom_hbond.atom_site_label_h', '_diffrn_reflns_transf_matrix.23', '_atom_type_scat.dispersion_imag_mo', '_diffrn_orient_matrix.ub_33', '_atom_site_aniso.b_23', '_exptl_crystal_face.index_h', '_refln.index_k', '_diffrn_refln.counts_net', '_diffrn_orient_matrix.ub_21', '_atom_site.cartn_x', '_atom_sites_cartn_transform.vec_1', '_cell.angle_alpha', '_atom_type_scat.cromer_mann_b4', '_atom_site.fract_x_su', '_geom_hbond.site_symmetry_d', '_atom_sites_cartn_transform.mat_12', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.cromer_mann_a3', '_cell.length_c', '_reflns.limit_k_max', '_exptl_crystal_face.index_k', '_diffrn_reflns_transf_matrix.21', '_diffrn_refln.angle_kappa', '_atom_site_aniso.b_22_su', '_diffrn_orient_refln.angle_theta', '_cell.length_a_su', '_atom_site_aniso.u_12_su', '_atom_type_scat.cromer_mann_a2', '_geom_contact.site_symmetry_1', '_atom_sites_cartn_transform.vec_3', '_atom_type.radius_bond', '_atom_sites_cartn_transform.mat_22', '_atom_site.cartn_y', '_atom_sites_cartn_transform.mat_21', '_atom_type_scat.dispersion_real_cu', '_atom_sites_fract_transform.mat_32', '_geom_contact.atom_site_label_1', '_geom_hbond.site_symmetry_a', '_atom_site_aniso.b_33_su', '_diffrn_refln.angle_chi', '_atom_sites_cartn_transform.mat_32', '_atom_sites_fract_transform.vec_1', '_cell.length_b', '_atom_site.cartn_z_su', '_atom_type_scat.cromer_mann_b3', '_atom_site_aniso.u_13', '_diffrn_refln.index_l', '_diffrn_reflns_transf_matrix.32', '_atom_site_aniso.b_12', '_atom_sites_fract_transform.vec_2', '_atom_type_scat.hi_ang_fox_c3', '_diffrn_orient_refln.angle_phi', '_geom_contact.site_symmetry_2', '_atom_type_scat.cromer_mann_a1', '_diffrn_reflns.limit_k_min', '_display_colour.green', '_refln.index_h', '_atom_type_scat.dispersion_real_mo', '_diffrn_reflns.limit_h_max', '_geom_hbond.atom_site_label_a', '_diffrn_standard_refln.index_l', '_diffrn_refln.angle_omega', '_exptl_crystal_face.diffr_phi', '_atom_sites_cartn_transform.mat_13', '_exptl_crystal_face.index_l', '_model_site.display_colour', '_atom_site_aniso.u_22_su', '_cell.length_c_su', '_diffrn_reflns.limit_k_max', '_space_group.name_schoenflies', '_atom_type_scat.cromer_mann_a4', '_atom_site.label_component_0', '_atom_site.label_component_5', '_atom_site_aniso.u_12', '_geom_bond.site_symmetry_2', '_display_colour.hue', '_diffrn_reflns_transf_matrix.33', '_atom_sites_fract_transform.mat_21'] 235s TEMPL_ATTR1.4.08 is a DDLm dictionary 235s Import mode All applied to following frames 235s [] 235s Loopable cats:[] 235s Expansion list:{} 235s Expansion cat/obj values: {} 235s Keys for categories{} 235s Added file:///tmp/autopkgtest.Sdh1QQ/build.422/src/dictionaries/templ_attr.cif to cached dictionaries 235s COM_VAL1.4.05 is a DDLm dictionary 235s Import mode All applied to following frames 235s [] 235s Loopable cats:[] 235s Expansion list:{} 235s Expansion cat/obj values: {} 235s Keys for categories{} 235s Added file:///tmp/autopkgtest.Sdh1QQ/build.422/src/dictionaries/templ_enum.cif to cached dictionaries 235s Loopable cats:['diffrn_standard_refln', 'diffrn_radiation_wavelength', 'geom_hbond', 'diffrn_orient_refln', 'atom_site_aniso', 'space_group_wyckoff', 'publ_author', 'diffrn_attenuator', 'refine_ls_class', 'publ_manuscript_incl_extra', 'atom_type', 'model_site', 'audit_link', 'reflns_class', 'display_colour', 'valence_ref', 'journal_index', 'reflns_shell', 'publ_body', 'geom_contact', 'citation_author', 'valence_param', 'diffrn_refln', 'atom_type_scat', 'publ_contact_author', 'space_group_symop', 'diffrn_scale_group', 'geom_angle', 'cell_measurement_refln', 'geom_bond', 'chemical_conn_atom', 'reflns_scale', 'chemical_conn_bond', 'geom_torsion', 'exptl_crystal_face', 'citation', 'refln', 'citation_editor', 'audit_contact_author', 'audit_author', 'atom_site', 'diffrn_reflns_class', 'space_group_generator'] 235s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 235s Expansion cat/obj values: {('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12']} 235s Keys for categories{'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'publ_author': [['_publ_author.name']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'refine_ls_class': [['_refine_ls_class.code']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'model_site': [['_model_site.label', '_model_site.symop']], 'audit_link': [['_audit_link.block_code']], 'reflns_class': [['_reflns_class.code']], 'display_colour': [['_display_colour.hue']], 'valence_ref': [['_valence_ref.id']], 'journal_index': [['_journal_index.id']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'publ_body': [['_publ_body.label']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'valence_param': [['_valence_param.id']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'publ_contact_author': [['_publ_contact_author.name']], 'space_group_symop': [['_space_group_symop.id']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'reflns_scale': [['_reflns_scale.group_code']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'citation': [['_citation.id']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'audit_contact_author': [['_audit_contact_author.name']], 'audit_author': [['_audit_author.name']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'space_group_generator': [['_space_group_generator.key']]} 235s Doing full dictionary initialisation 235s Target id: _diffrn_orient_matrix.ubij 235s Found explicit loop category alias: o for diffrn_orient_matrix 235s Target id: _space_group_symop.r 235s Target id: _refln.sin_theta_over_lambda 235s Found explicit loop category alias: r for refln 235s Target id: _cell.atomic_mass 235s Target id: _cell.metric_tensor 235s Found explicit loop category alias: c for cell 235s Target id: _geom_hbond.distance_da 235s Found explicit loop category alias: g for geom_hbond 235s Found category used as item tag: subscribing 235s Set sub_subject to atom_site 235s Found category used as item tag: subscribing 235s Set sub_subject to atom_site 235s Target id: _display_colour.rgb 235s Found explicit loop category alias: c for display_colour 235s Target id: _atom_site.cartn_xyz 235s Found explicit loop category alias: a for atom_site 235s Target id: _atom_site_aniso.matrix_u 235s Found explicit loop category alias: a for atom_site_aniso 235s Target id: _refln.form_factor_table 235s Found explicit loop category alias: r for refln 235s Target id: _exptl_crystal.density_diffrn 235s Target id: _refine_ls.f_calc_precision 235s Target id: _atom_type_scat.dispersion 235s Found explicit loop category alias: s for atom_type_scat 235s Target id: _refine_diff.density_rms 235s Target id: _refln.a_calc 235s Target id: _refln.f_meas 235s Target id: _model_site.adp_matrix_beta 235s Found explicit loop category alias: m for model_site 235s Set sub_subject to atom_site 235s Set sub_subject to space_group_symop 235s Target id: _refln.f_meas_su 235s Target id: _space_group_symop.seitz_matrix 235s Target id: _refine_ls.r_factor_all 235s Target id: _atom_type_scat.cromer_mann_coeffs 235s Found explicit loop category alias: t for atom_type_scat 235s Target id: _geom_contact.distance 235s Found explicit loop category alias: c for geom_contact 235s Found category used as item tag: subscribing 235s Set sub_subject to atom_site 235s Target id: _atom_sites_cartn_transform.mat_11 235s Target id: atom_type 235s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 235s typelist = list() 235s __pyallitems = {'_atom_site.Cartn_y_su', '_atom_site.disorder_assembly', '_atom_site_aniso.B_23_su', '_atom_site.fract_y', '_atom_site_aniso.B_22', '_atom_site.calc_flag', '_atom_site.label_component_6', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_12', '_atom_site.Cartn_x_su', '_atom_site.refinement_flags_occupancy', '_atom_site.Cartn_z', '_atom_site.Cartn_x', '_atom_site.Cartn_y', '_atom_site_aniso.U_13_su', '_atom_site.U_iso_or_equiv', '_atom_site.type_symbol', '_atom_site.calc_attached_atom', '_atom_site.label', '_atom_site.Wyckoff_symbol', '_atom_site.constraints', '_atom_site.chemical_conn_number', '_atom_site.occupancy_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_23', '_atom_site_aniso.U_23_su', '_atom_site_aniso.matrix_B', '_atom_site.fract_x', '_atom_site_aniso.ratio', '_atom_site.fract_xyz', '_atom_site.tensor_beta', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.B_12_su', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22', '_atom_site.description', '_atom_site.fract_y_su', '_atom_site.fract_z_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_11_su', '_atom_site.label_component_2', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_11_su', '_atom_site.restraints', '_atom_site_aniso.U_11', '_atom_site_aniso.U_12_su', '_atom_site.adp_type', '_atom_site_aniso.B_22_su', '_atom_site.occupancy', '_atom_site_aniso.B_13', '_atom_site.label_component_1', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_12', '_atom_site.label_component_4', '_atom_site.disorder_group', '_atom_site.refinement_flags', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_23', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.B_33_su', '_atom_site.fract_x_su', '_atom_site.site_symmetry_order', '_atom_site.B_iso_or_equiv', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_11', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_13', '_atom_site.label_component_3', '_atom_site_aniso.B_33', '_atom_site.fract_z', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_0', '_atom_site_aniso.U_22_su', '_atom_site.label_component_5', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Cartn_z_su', '_atom_site.attached_hydrogens'} 235s print('names in cat = %s' % repr(__pyallitems)) 235s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 235s print('names in cat -> %s' % repr(__pycitems)) 235s if len(__pycitems)==0: 235s __pydummy = ciffile['_atom_site.label'] 235s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 235s print('After category creation, names in cat ->' + repr(__pycitems)) 235s 235s __loop_range1 = range(len(ciffile[__pycitems[0]])) 235s for __pi1 in __loop_range1: 235s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 235s if type not in typelist: 235s typelist = drel_runtime.aug_append(typelist,type) 235s 235s 235s 235s for type in copy(typelist): 235s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 235s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 235s 235s 235s 235s Target id: _cell.volume 235s Found explicit loop category alias: c for cell 235s Target id: model_site 235s Found category used as item tag: subscribing 235s Set sub_subject to atom_type 235s Found category used as item tag: subscribing 235s Set sub_subject to atom_type 235s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 235s atomlist = list() 235s __pyallitems = {'_atom_site.Cartn_y_su', '_atom_site.disorder_assembly', '_atom_site_aniso.B_23_su', '_atom_site.fract_y', '_atom_site_aniso.B_22', '_atom_site.calc_flag', '_atom_site.label_component_6', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_12', '_atom_site.Cartn_x_su', '_atom_site.refinement_flags_occupancy', '_atom_site.Cartn_z', '_atom_site.Cartn_x', '_atom_site.Cartn_y', '_atom_site_aniso.U_13_su', '_atom_site.U_iso_or_equiv', '_atom_site.type_symbol', '_atom_site.calc_attached_atom', '_atom_site.label', '_atom_site.Wyckoff_symbol', '_atom_site.constraints', '_atom_site.chemical_conn_number', '_atom_site.occupancy_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_23', '_atom_site_aniso.U_23_su', '_atom_site_aniso.matrix_B', '_atom_site.fract_x', '_atom_site_aniso.ratio', '_atom_site.fract_xyz', '_atom_site.tensor_beta', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.B_12_su', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22', '_atom_site.description', '_atom_site.fract_y_su', '_atom_site.fract_z_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_11_su', '_atom_site.label_component_2', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_11_su', '_atom_site.restraints', '_atom_site_aniso.U_11', '_atom_site_aniso.U_12_su', '_atom_site.adp_type', '_atom_site_aniso.B_22_su', '_atom_site.occupancy', '_atom_site_aniso.B_13', '_atom_site.label_component_1', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_12', '_atom_site.label_component_4', '_atom_site.disorder_group', '_atom_site.refinement_flags', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_23', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.B_33_su', '_atom_site.fract_x_su', '_atom_site.site_symmetry_order', '_atom_site.B_iso_or_equiv', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_11', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_13', '_atom_site.label_component_3', '_atom_site_aniso.B_33', '_atom_site.fract_z', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_0', '_atom_site_aniso.U_22_su', '_atom_site.label_component_5', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Cartn_z_su', '_atom_site.attached_hydrogens'} 235s print('names in cat = %s' % repr(__pyallitems)) 235s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 235s print('names in cat -> %s' % repr(__pycitems)) 235s if len(__pycitems)==0: 235s __pydummy = ciffile['_atom_site.label'] 235s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 235s print('After category creation, names in cat ->' + repr(__pycitems)) 235s 235s __loop_range1 = range(len(ciffile[__pycitems[0]])) 235s for __pi1 in __loop_range1: 235s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 235s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 235s 235s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 235s 235s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 235s 235s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 235s 235s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 235s 235s 235s molelist = list() 235s dmin = ciffile['_geom.bond_distance_min'] 235s m = 0 235s n = 0 235s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 235s if m1!=0: 235s continue 235s 235s m = drel_runtime.aug_add(m,1) 235s 235s n = drel_runtime.aug_add(n,1) 235s 235s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 235s 235s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 235s 235s while True: 235s connect = "no" 235s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 235s if m2!=m: 235s continue 235s 235s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 235s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 235s __pyallitems = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 235s print('names in cat = %s' % repr(__pyallitems)) 235s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 235s print('names in cat -> %s' % repr(__pycitems)) 235s if len(__pycitems)==0: 235s __pydummy = ciffile['_space_group_symop.id'] 235s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 235s print('After category creation, names in cat ->' + repr(__pycitems)) 235s 235s __loop_range2 = range(len(ciffile[__pycitems[0]])) 235s for ns in __loop_range2: 235s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 235s bxyz,tran = Closest( axyz,a2,ciffile) 235s 235s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 235s 235s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 235s 235s if d>dmin and d %s' % repr(__pycitems)) 235s if len(__pycitems)==0: 235s __pydummy = ciffile['_model_site.label'] 235s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 235s print('After category creation, names in cat ->' + repr(__pycitems)) 235s 235s __loop_range1 = range(len(ciffile[__pycitems[0]])) 235s for __pi1 in __loop_range1: 235s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 235s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 235s 235s __pyallitems = {'_model_site.index', '_model_site.type_symbol', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.radius_contact', '_model_site.adp_matrix_beta'} 235s print('names in cat = %s' % repr(__pyallitems)) 235s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 235s print('names in cat -> %s' % repr(__pycitems)) 235s if len(__pycitems)==0: 235s __pydummy = ciffile['_model_site.label'] 235s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 235s print('After category creation, names in cat ->' + repr(__pycitems)) 235s 235s __loop_range2 = range(len(ciffile[__pycitems[0]])) 235s for __pi2 in __loop_range2: 235s if ciffile["_model_site.symop"][__pi2]!='1_555': 235s continue 235s 235s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 235s 235s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 235s 235s label = ciffile["_model_site.label"][__pi2] 235s 235s __pyallitems = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 235s print('names in cat = %s' % repr(__pyallitems)) 235s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 235s print('names in cat -> %s' % repr(__pycitems)) 235s if len(__pycitems)==0: 235s __pydummy = ciffile['_space_group_symop.id'] 235s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 235s print('After category creation, names in cat ->' + repr(__pycitems)) 235s 235s __loop_range3 = range(len(ciffile[__pycitems[0]])) 235s for ns in __loop_range3: 235s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) 235s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 235s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 235s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 235s tran = list( StarList([i,j,k])) 235s bxyz = drel_runtime.drel_add(axyz,tran) 235s 235s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 235s 235s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 235s 235s if dradc: 235s continue 235s 235s 235s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 235s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 235s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 235s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 235s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 235s 235s 235s 235s 235s 235s 235s 235s 235s 235s 235s 235s 235s Target id: _exptl_crystal.f_000 235s Target id: _geom_hbond.angle_dha 235s Found explicit loop category alias: a for geom_hbond 235s Found category used as item tag: subscribing 235s Set sub_subject to atom_site 235s Target id: _atom_sites_cartn_transform.mat_23 235s Target id: _atom_type.key 235s Target id: _refln.a_meas 235s Target id: _refln.f_calc 235s Target id: _cell.reciprocal_angle_alpha 235s Found explicit loop category alias: c for cell 235s Target id: _refine_diff.density_min 235s Target id: _refln.f_squared_meas 235s Target id: _cell.reciprocal_vector_c 235s Found explicit loop category alias: c for cell 235s Target id: _cell.vector_b 235s Target id: _cell.reciprocal_orthogonal_matrix 235s Target id: _atom_type_scat.dispersion_imag 235s Found explicit loop category alias: q for atom_type_scat 235s Target id: _refln.b_meas 235s Target id: _atom_site.type_symbol 235s Target id: _refln.f_squared_calc 235s Target id: _atom_site.fract_xyz 235s Found explicit loop category alias: a for atom_site 235s Target id: _cell.reciprocal_length_c 235s Target id: _atom_site.tensor_beta 235s Found explicit loop category alias: a for atom_site 235s Target id: _model_site.radius_contact 235s Found explicit loop category alias: m for model_site 235s Found category used as item tag: subscribing 235s Set sub_subject to atom_type 235s Target id: _space_group.crystal_system 235s Target id: _space_group_symop.t 235s Target id: _cell.orthogonal_matrix 235s Found explicit loop category alias: c for cell 235s Target id: _reflns.limit_min 235s Found explicit loop category alias: t for reflns 235s Target id: _cell.reciprocal_metric_tensor 235s Found explicit loop category alias: c for cell 235s Target id: _exptl_crystal_face.hkl 235s Found explicit loop category alias: f for exptl_crystal_face 235s Target id: _atom_sites_fract_transform.matrix 235s Found explicit loop category alias: a for atom_sites_fract_transform 235s Target id: _atom_sites_fract_transform.vector 235s Found explicit loop category alias: t for atom_sites_fract_transform 235s Target id: _cell.reciprocal_angle_beta 235s Found explicit loop category alias: c for cell 235s Target id: _refln.d_spacing 235s Target id: _space_group_symop.id 235s Target id: _refln.intensity_calc 235s Target id: _atom_sites_cartn_transform.mat_12 235s Target id: _refln.phase_calc 235s Target id: geom_angle 235s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 235s dmin = ciffile['_geom.bond_distance_min'] 235s __pyallitems = {'_model_site.index', '_model_site.type_symbol', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.radius_contact', '_model_site.adp_matrix_beta'} 235s print('names in cat = %s' % repr(__pyallitems)) 235s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 235s print('names in cat -> %s' % repr(__pycitems)) 235s if len(__pycitems)==0: 235s __pydummy = ciffile['_model_site.label'] 235s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 235s print('After category creation, names in cat ->' + repr(__pycitems)) 235s 235s __loop_range1 = range(len(ciffile[__pycitems[0]])) 235s for i in __loop_range1: 235s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 235s __pyallitems = {'_model_site.index', '_model_site.type_symbol', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.radius_contact', '_model_site.adp_matrix_beta'} 235s print('names in cat = %s' % repr(__pyallitems)) 235s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 235s print('names in cat -> %s' % repr(__pycitems)) 235s if len(__pycitems)==0: 235s __pydummy = ciffile['_model_site.label'] 235s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 235s print('After category creation, names in cat ->' + repr(__pycitems)) 235s 235s __loop_range2 = range(len(ciffile[__pycitems[0]])) 235s for j in __loop_range2: 235s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 235s continue 235s 235s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 235s 235s d1 = numpy.linalg.norm( v1) 235s 235s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 235s continue 235s 235s 235s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 235s 235s __pyallitems = {'_model_site.index', '_model_site.type_symbol', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.radius_contact', '_model_site.adp_matrix_beta'} 235s print('names in cat = %s' % repr(__pyallitems)) 235s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 235s print('names in cat -> %s' % repr(__pycitems)) 235s if len(__pycitems)==0: 235s __pydummy = ciffile['_model_site.label'] 235s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 235s print('After category creation, names in cat ->' + repr(__pycitems)) 235s 235s __loop_range3 = range(len(ciffile[__pycitems[0]])) 235s __loop_range3 = [a for a in __loop_range3 if a > j] 235s for k in __loop_range3: 235s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 235s continue 235s 235s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 235s 235s d2 = numpy.linalg.norm( v2) 235s 235s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 235s continue 235s 235s 235s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 235s 235s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 235s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 235s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 235s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 235s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 235s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 235s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 235s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 235s 235s 235s 235s 235s 235s 235s 235s 235s Target id: _diffrn_reflns_transf_matrix.tij 235s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 235s Target id: _atom_site_aniso.matrix_b 235s Found explicit loop category alias: a for atom_site_aniso 235s Target id: _atom_type_scat.hi_ang_fox_coeffs 235s Found explicit loop category alias: t for atom_type_scat 235s Target id: _atom_type.number_in_cell 235s Found explicit loop category alias: t for atom_type 235s Target id: _geom_hbond.distance_ha 235s Found explicit loop category alias: g for geom_hbond 235s Found category used as item tag: subscribing 235s Set sub_subject to atom_site 235s Found category used as item tag: subscribing 235s Set sub_subject to atom_site 235s Target id: geom_bond 235s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 235s dmin = ciffile['_geom.bond_distance_min'] 235s __pyallitems = {'_model_site.index', '_model_site.type_symbol', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.radius_contact', '_model_site.adp_matrix_beta'} 235s print('names in cat = %s' % repr(__pyallitems)) 235s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 235s print('names in cat -> %s' % repr(__pycitems)) 235s if len(__pycitems)==0: 235s __pydummy = ciffile['_model_site.label'] 235s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 235s print('After category creation, names in cat ->' + repr(__pycitems)) 235s 235s __loop_range1 = range(len(ciffile[__pycitems[0]])) 235s for i in __loop_range1: 235s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 235s __pyallitems = {'_model_site.index', '_model_site.type_symbol', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.radius_contact', '_model_site.adp_matrix_beta'} 235s print('names in cat = %s' % repr(__pyallitems)) 235s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 235s print('names in cat -> %s' % repr(__pycitems)) 235s if len(__pycitems)==0: 235s __pydummy = ciffile['_model_site.label'] 235s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 235s print('After category creation, names in cat ->' + repr(__pycitems)) 235s 235s __loop_range2 = range(len(ciffile[__pycitems[0]])) 235s for j in __loop_range2: 235s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 235s continue 235s 235s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 235s 235s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 235s continue 235s 235s 235s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 235s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 235s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 235s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 235s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 235s 235s 235s 235s 235s 235s 235s Target id: _model_site.cartn_xyz 235s Found explicit loop category alias: m for model_site 235s Target id: _exptl_crystal.colour 235s Target id: _space_group_symop.rt 235s Target id: _cell.reciprocal_angle_gamma 235s Found explicit loop category alias: c for cell 235s Target id: _atom_sites_cartn_transform.mat_22 235s Target id: _atom_sites_cartn_transform.mat_21 235s Target id: _space_group.multiplicity 235s Target id: _cell.reciprocal_vector_a 235s Found explicit loop category alias: c for cell 235s Target id: geom_torsion 235s Syntax error at position 1410, line 11064 token =, value = 235s Surrounding text: .atom_site_label_1 = m1.label 235s .atom_site_label_2 *= m2.label 235s .atom_site_label_3 = m3.label 235s 235s Syntax error in method for geom_torsion; leaving as is 235s ("", 'SyntaxError()') 235s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 235s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 235s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 235s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 235s ~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 235s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 235s tok = call_errorfunc(self.errorfunc, errtoken, self) 235s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 235s r = errorfunc(token) 235s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 235s raise SyntaxError 235s None 235s Target id: _atom_sites_cartn_transform.mat_32 235s Target id: _diffrn_standard_refln.hkl 235s Found explicit loop category alias: d for diffrn_standard_refln 235s Target id: _refln.b_calc 235s Target id: _cell_measurement_refln.hkl 235s Found explicit loop category alias: c for cell_measurement_refln 235s Target id: _atom_type.radius_contact 235s Target id: _cell.reciprocal_length_a 235s Target id: _model_site.adp_eigen_system 235s Target id: _atom_type_scat.dispersion_real 235s Found explicit loop category alias: q for atom_type_scat 235s Target id: _model_site.radius_bond 235s Found explicit loop category alias: m for model_site 235s Found category used as item tag: subscribing 235s Set sub_subject to atom_type 235s Target id: _model_site.fract_xyz 235s Found explicit loop category alias: m for model_site 235s Found category used as item tag: subscribing 235s Set sub_subject to atom_site 235s Target id: _diffrn_orient_refln.hkl 235s Found explicit loop category alias: a for diffrn_orient_refln 235s Target id: _geom_bond.distance 235s Found explicit loop category alias: b for geom_bond 235s Found category used as item tag: subscribing 235s Set sub_subject to atom_site 235s Target id: _atom_sites_cartn_transform.mat_13 235s Target id: _refine_diff.density_max 235s Target id: _reflns.limit_max 235s Found explicit loop category alias: t for reflns 235s Target id: _cell.convert_uij_to_betaij 235s Found explicit loop category alias: c for cell 235s Target id: _refln.f_squared_meas_su 235s Target id: _atom_site_aniso.type_symbol 235s Target id: _geom_angle.value 235s Found explicit loop category alias: a for geom_angle 235s Found category used as item tag: subscribing 235s Set sub_subject to atom_site 235s Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] 235s Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] 235s Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 235s Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] 235s Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] 235s Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"] 235s Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] 235s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 235s def SymKey (s,ciffile): 235s if s=='.': 235s n = 1 235s 235s else: 235s n = int( s[0]) 235s 235s SymKey = n 235s 235s 235s return SymKey 235s 235s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 235s def Closest (v,w,ciffile): 235s d = numpy.subtract(v,w) 235s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 235s 235s Closest = list( [drel_runtime.drel_add(v,t),t]) 235s 235s 235s return Closest 235s 235s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 235s def AtomType (s,ciffile): 235s m = len( s) 235s n = 1 235s 235s if m>1 and s[1] not in '0123456789': 235s n = 2 235s 235s 235s if m>2 and s[2] in '+-': 235s n = 3 235s 235s 235s if m>3 and s[3] in '+-': 235s n = 4 235s 235s 235s AtomType = s[0:n] 235s 235s 235s return AtomType 235s 235s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 235s def SeitzFromJones (j,ciffile): 235s joneschrs = "123456xyz/,+- " 235s s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') 235s 235s axis = 0 235s 235s sign = 1 235s 235s inum = 0 235s 235s for i in range(0,numpy.subtract(len( j),1)+1,1): 235s c = j[i] 235s if c not in joneschrs: 235s print( 'illegal char in symmetry xyz') 235s 235s 235s if c==' ': 235s continue 235s 235s 235s if c==',': 235s axis = drel_runtime.aug_add(axis,1) 235s inum = 0 235s 235s sign = 1 235s 235s 235s elif c=='+': 235s sign = drel_runtime.drel_dot(+1,1) 235s 235s elif c=='-': 235s sign = drel_runtime.drel_dot(-1,1) 235s 235s elif c=='x': 235s s[axis,0] = sign 235s 235s elif c=='y': 235s s[axis,1] = sign 235s 235s elif c=='z': 235s s[axis,2] = sign 235s 235s else: 235s if inum==0: 235s m = int( c) 235s 235s if inum==1 and c!='/': 235s print( 'illegal num in symmetry xyz') 235s 235s 235s if inum==2: 235s n = int( c) 235s if n==5: 235s print( 'illegal translation in symmetry xyz') 235s 235s 235s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 235s 235s sign = 1 235s 235s 235s 235s inum = drel_runtime.aug_add(inum,1) 235s 235s 235s 235s 235s 235s SeitzFromJones = s 235s 235s 235s return SeitzFromJones 235s 235s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 235s def Symop (n,t,ciffile): 235s d = drel_runtime.drel_add(t,5) 235s Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) 235s 235s 235s return Symop 235s 235s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 235s def SymLat (s,ciffile): 235s if s[0]==' ': 235s v = StarList([5,5,5]) 235s 235s else: 235s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 235s 235s SymLat = numpy.subtract(v,5) 235s 235s 235s return SymLat 235s 235s Set sub_subject to space_group_symop 235s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 235s def SymEquiv (c,x,ciffile): 235s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 235s SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) 235s 235s 235s return SymEquiv 235s 235s All recursive calls will set allow_defaults to False 235s Recursion watch: call stack: ['model_site'] 235s Aliases for model_site: [] 235s **Tried pullbacks, obtained for MODEL {} 235s Executing function for model_site: 235s names in cat = {'_atom_site.fract_z_su', '_atom_site.Cartn_y_su', '_atom_site.disorder_assembly', '_atom_site_aniso.B_23_su', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_y', '_atom_site_aniso.U_11_su', '_atom_site.label_component_2', '_atom_site_aniso.B_22', '_atom_site.calc_flag', '_atom_site_aniso.B_13_su', '_atom_site.label_component_6', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_12', '_atom_site_aniso.B_11_su', '_atom_site.Cartn_x_su', '_atom_site.refinement_flags_occupancy', '_atom_site.restraints', '_atom_site_aniso.U_11', '_atom_site.Cartn_z', '_atom_site_aniso.U_12_su', '_atom_site.adp_type', '_atom_site.Cartn_x', '_atom_site_aniso.B_22_su', '_atom_site.occupancy', '_atom_site_aniso.B_13', '_atom_site.Cartn_y', '_atom_site.label_component_1', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_12', '_atom_site_aniso.U_13_su', '_atom_site.label_component_4', '_atom_site.disorder_group', '_atom_site.U_iso_or_equiv', '_atom_site.type_symbol', '_atom_site.calc_attached_atom', '_atom_site.label', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags', '_atom_site.constraints', '_atom_site.chemical_conn_number', '_atom_site.occupancy_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_23', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_23', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.matrix_B', '_atom_site.fract_x', '_atom_site.fract_x_su', '_atom_site_aniso.ratio', '_atom_site.site_symmetry_order', '_atom_site.B_iso_or_equiv', '_atom_site.fract_xyz', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_11', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_13', '_atom_site.tensor_beta', '_atom_site.label_component_3', '_atom_site_aniso.B_33', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.B_12_su', '_atom_site.fract_z', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_0', '_atom_site_aniso.U_22_su', '_atom_site.label_component_5', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Cartn_z_su', '_atom_site.refinement_flags_posn', '_atom_site.attached_hydrogens', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22', '_atom_site.description', '_atom_site.fract_y_su'} 235s names in cat -> ['_atom_site.fract_y', '_atom_site_aniso.U_11', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site_aniso.U_12', '_atom_site.U_iso_or_equiv', '_atom_site.label', '_atom_site_aniso.U_23', '_atom_site.fract_x', '_atom_site_aniso.U_13', '_atom_site.fract_z', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22'] 235s _atom_site.fract_y: is_value False provide_value True value ['.6374(5)', '.5162(5)', '.5707(5)', '.6930(8)', '.6704(8)', '.7488(8)', '.8529(8)', '.8778(9)', '.7975(8)', '.6092(7)'] 235s Recursion watch: call stack: ['model_site', '_atom_site.fract_xyz'] 235s Aliases for _atom_site.fract_xyz: [('_atom_site.fract_xyz', ['_atom_site.fract_xyz'])] 235s Executing function for _atom_site.fract_xyz: 235s _atom_site.fract_x: is_value False provide_value True value ['.5505(5)', '.4009(5)', '.2501(5)', '.4170(7)', '.3145(7)', '.2789(8)', '.3417(9)', '.4445(9)', '.4797(8)', '.4549(7)'] 235s _atom_site.fract_y: is_value False provide_value True value ['.6374(5)', '.5162(5)', '.5707(5)', '.6930(8)', '.6704(8)', '.7488(8)', '.8529(8)', '.8778(9)', '.7975(8)', '.6092(7)'] 235s _atom_site.fract_z: is_value False provide_value True value ['.1605(11)', '.2290(11)', '.6014(13)', '.4954(15)', '.6425(16)', '.8378(17)', '.8859(18)', '.7425(18)', '.5487(17)', '.2873(16)'] 235s Function passed variables 0.5505 0.6374 0.1605 235s Function passed variables 0.4009 0.5162 0.229 235s Function passed variables 0.2501 0.5707 0.6014 235s Function passed variables 0.417 0.693 0.4954 235s Function passed variables 0.3145 0.6704 0.6425 235s Function passed variables 0.2789 0.7488 0.8378 235s Function passed variables 0.3417 0.8529 0.8859 235s Function passed variables 0.4445 0.8778 0.7425 235s Function passed variables 0.4797 0.7975 0.5487 235s Function passed variables 0.4549 0.6092 0.2873 235s Adding _atom_site.fract_xyz, found pre-existing names: ['_atom_site.occupancy', '_atom_site.fract_z', '_atom_site.fract_y', '_atom_site.label', '_atom_site.fract_x', '_atom_site.adp_type', '_atom_site.u_iso_or_equiv'] 235s _atom_site.occupancy: is_value False provide_value False value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 235s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 235s Loop info:{1: ['_space_group_symop.operation_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc']} 235s Set _atom_site.fract_xyz to derived value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 235s Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix'] 235s Aliases for _atom_sites_cartn_transform.matrix: [] 235s **Tried pullbacks, obtained for atom_sites_Cartn_transform {} 235s Executing function for _atom_sites_cartn_transform.matrix: 235s Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix', '_atom_sites_cartn_transform.mat_11'] 235s Aliases for _atom_sites_cartn_transform.mat_11: [] 235s **Tried pullbacks, obtained for atom_sites_Cartn_transform {} 235s Executing function for _atom_sites_cartn_transform.mat_11: 235s _cell.length_a: is_value False provide_value True value '11.520(12)' 235s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 235s Multiply 11.52 and 0.9998942911478927 235s Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix', '_atom_sites_cartn_transform.mat_11', '_cell.reciprocal_angle_gamma'] 235s Aliases for _cell.reciprocal_angle_gamma: [('_cell.reciprocal_angle_gamma', ['_cell_reciprocal_angle_gamma', '_cell.reciprocal_angle_gamma'])] 235s Executing function for _cell.reciprocal_angle_gamma: 235s _cell.angle_alpha: is_value False provide_value True value '90.00000' 236s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 236s Multiply 6.123233995736766e-17 and -0.014539825647274367 236s _cell.angle_gamma: is_value False provide_value True value '90.00000' 236s _cell.angle_alpha: is_value False provide_value True value '90.00000' 236s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 236s Multiply 1.0 and 0.9998942911478927 236s Set _cell.reciprocal_angle_gamma to derived value 90.00000000000001 236s Multiply 11.518782234023725 and 1.0 236s Set _atom_sites_cartn_transform.mat_11 to derived value 11.518782234023725 236s Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix', '_atom_sites_cartn_transform.mat_12'] 236s Aliases for _atom_sites_cartn_transform.mat_12: [] 236s Executing function for _atom_sites_cartn_transform.mat_12: 236s Set _atom_sites_cartn_transform.mat_12 to derived value 0.0 236s Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix', '_atom_sites_cartn_transform.mat_13'] 236s Aliases for _atom_sites_cartn_transform.mat_13: [] 236s Executing function for _atom_sites_cartn_transform.mat_13: 236s Set _atom_sites_cartn_transform.mat_13 to derived value 0.0 236s Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix', '_atom_sites_cartn_transform.mat_21'] 236s Aliases for _atom_sites_cartn_transform.mat_21: [] 236s Executing function for _atom_sites_cartn_transform.mat_21: 236s _cell.length_a: is_value False provide_value True value '11.520(12)' 236s Multiply -1 and 11.52 236s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 236s Multiply -11.52 and 0.9998942911478927 236s _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 236s Multiply -11.518782234023725 and -1.6081226496766364e-16 236s Set _atom_sites_cartn_transform.mat_21 to derived value 1.8523614607226397e-15 236s Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix', '_atom_sites_cartn_transform.mat_22'] 236s Aliases for _atom_sites_cartn_transform.mat_22: [] 236s Executing function for _atom_sites_cartn_transform.mat_22: 236s _cell.length_b: is_value False provide_value True value '11.210(11)' 236s _cell.angle_alpha: is_value False provide_value True value '90.00000' 236s Multiply 11.21 and 1.0 236s Set _atom_sites_cartn_transform.mat_22 to derived value 11.21 236s Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix', '_atom_sites_cartn_transform.mat_23'] 236s Aliases for _atom_sites_cartn_transform.mat_23: [] 236s Executing function for _atom_sites_cartn_transform.mat_23: 236s Set _atom_sites_cartn_transform.mat_23 to derived value 0.0 236s Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix', '_atom_sites_cartn_transform.mat_31'] 236s Aliases for _atom_sites_cartn_transform.mat_31: [] 236s Executing function for _atom_sites_cartn_transform.mat_31: 236s _cell.length_a: is_value False provide_value True value '11.520(12)' 236s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 236s Multiply 11.52 and -0.014539825647274367 236s Set _atom_sites_cartn_transform.mat_31 to derived value -0.1674987914566007 236s Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix', '_atom_sites_cartn_transform.mat_32'] 236s Aliases for _atom_sites_cartn_transform.mat_32: [] 236s Executing function for _atom_sites_cartn_transform.mat_32: 236s _cell.length_b: is_value False provide_value True value '11.210(11)' 236s _cell.angle_alpha: is_value False provide_value True value '90.00000' 236s Multiply 11.21 and 6.123233995736766e-17 236s Set _atom_sites_cartn_transform.mat_32 to derived value 6.864145309220915e-16 236s Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix', '_atom_sites_cartn_transform.mat_33'] 236s Aliases for _atom_sites_cartn_transform.mat_33: [] 236s Executing function for _atom_sites_cartn_transform.mat_33: 236s _cell.length_c: is_value False provide_value True value '4.920(5)' 236s Set _atom_sites_cartn_transform.mat_33 to derived value 4.92 236s Set _atom_sites_cartn_transform.matrix to derived value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] and [0.5505, 0.6374, 0.1605] 236s Recursion watch: call stack: ['model_site', '_atom_site.type_symbol'] 236s Aliases for _atom_site.type_symbol: [('_atom_site.type_symbol', ['_atom_site.type_symbol', '_atom_site_type_symbol'])] 236s Executing function for _atom_site.type_symbol: 236s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 236s Function passed variables 'o1' 236s Function passed variables 'o2' 236s Function passed variables 'o3' 236s Function passed variables 'c1' 236s Function passed variables 'c2' 236s Function passed variables 'c3' 236s Function passed variables 'c4' 236s Function passed variables 'c5' 236s Function passed variables 'c6' 236s Function passed variables 'c7' 236s Adding _atom_site.type_symbol, found pre-existing names: ['_atom_site.occupancy', '_atom_site.fract_z', '_atom_site.fract_y', '_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_xyz', '_atom_site.adp_type', '_atom_site.u_iso_or_equiv'] 236s _atom_site.occupancy: is_value False provide_value False value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 236s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 236s Loop info:{1: ['_space_group_symop.operation_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.type_symbol'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc']} 236s Set _atom_site.type_symbol to derived value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 236s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 236s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 236s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 236s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 236s Keyed packet: ['o', 0, 15.999, 12.0] 236s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 236s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 236s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 236s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 236s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 236s Recursion watch: call stack: ['model_site', '_atom_type.radius_bond'] 236s Aliases for _atom_type.radius_bond: [('_atom_type.radius_bond', ['_atom_type.radius_bond', '_atom_type_radius_bond'])] 236s Warning: no way of deriving item _atom_type.radius_bond, allow_defaults is False 236s Derivation of _atom_type.radius_bond failed, None returned 236s Warning: no way of deriving item model_site, allow_defaults is False 236s All recursive calls will set allow_defaults to True 236s Recursion watch: call stack: ['model_site'] 236s Aliases for model_site: [] 236s **Tried pullbacks, obtained for MODEL {} 236s Executing function for model_site: 236s names in cat = {'_atom_site.fract_z_su', '_atom_site.Cartn_y_su', '_atom_site.disorder_assembly', '_atom_site_aniso.B_23_su', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_y', '_atom_site_aniso.U_11_su', '_atom_site.label_component_2', '_atom_site_aniso.B_22', '_atom_site.calc_flag', '_atom_site_aniso.B_13_su', '_atom_site.label_component_6', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_12', '_atom_site_aniso.B_11_su', '_atom_site.Cartn_x_su', '_atom_site.refinement_flags_occupancy', '_atom_site.restraints', '_atom_site_aniso.U_11', '_atom_site.Cartn_z', '_atom_site_aniso.U_12_su', '_atom_site.adp_type', '_atom_site.Cartn_x', '_atom_site_aniso.B_22_su', '_atom_site.occupancy', '_atom_site_aniso.B_13', '_atom_site.Cartn_y', '_atom_site.label_component_1', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_12', '_atom_site_aniso.U_13_su', '_atom_site.label_component_4', '_atom_site.disorder_group', '_atom_site.U_iso_or_equiv', '_atom_site.type_symbol', '_atom_site.calc_attached_atom', '_atom_site.label', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags', '_atom_site.constraints', '_atom_site.chemical_conn_number', '_atom_site.occupancy_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_23', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_23', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.matrix_B', '_atom_site.fract_x', '_atom_site.fract_x_su', '_atom_site_aniso.ratio', '_atom_site.site_symmetry_order', '_atom_site.B_iso_or_equiv', '_atom_site.fract_xyz', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_11', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_13', '_atom_site.tensor_beta', '_atom_site.label_component_3', '_atom_site_aniso.B_33', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.B_12_su', '_atom_site.fract_z', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_0', '_atom_site_aniso.U_22_su', '_atom_site.label_component_5', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Cartn_z_su', '_atom_site.refinement_flags_posn', '_atom_site.attached_hydrogens', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22', '_atom_site.description', '_atom_site.fract_y_su'} 236s names in cat -> ['_atom_site.fract_y', '_atom_site_aniso.U_11', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site_aniso.U_12', '_atom_site.U_iso_or_equiv', '_atom_site.type_symbol', '_atom_site.label', '_atom_site_aniso.U_23', '_atom_site.fract_x', '_atom_site.fract_xyz', '_atom_site_aniso.U_13', '_atom_site.fract_z', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22'] 236s _atom_site.fract_y: is_value False provide_value True value ['.6374(5)', '.5162(5)', '.5707(5)', '.6930(8)', '.6704(8)', '.7488(8)', '.8529(8)', '.8778(9)', '.7975(8)', '.6092(7)'] 236s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 236s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 236s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 236s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 236s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 236s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 236s Keyed packet: ['o', 0, 15.999, 12.0] 236s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 236s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 236s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 236s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 236s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 236s Recursion watch: call stack: ['model_site', '_atom_type.radius_bond'] 236s Aliases for _atom_type.radius_bond: [('_atom_type.radius_bond', ['_atom_type.radius_bond', '_atom_type_radius_bond'])] 236s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 236s Indexed on _atom_type.symbol to get [0.74, 0.77, 0.37] for ['o', 'c', 'h'] 236s Adding _atom_type.radius_bond, found pre-existing names: ['_atom_type.atomic_mass', '_atom_type.oxidation_number', '_atom_type.symbol', '_atom_type.number_in_cell'] 236s _atom_type.atomic_mass: is_value False provide_value False value ['15.999', '12.011', '1.008'] 236s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 236s Loop info:{1: ['_space_group_symop.operation_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell', '_atom_type.radius_bond'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.type_symbol'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc']} 236s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 236s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 236s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 236s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 236s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 236s Compound keyed packet: ['o', 0, 15.999, 12.0, 0.74] 236s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 236s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 236s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 236s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 236s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 236s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 236s Keyed packet: ['o', 0, 15.999, 12.0, 0.74] 236s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 236s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 236s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 236s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 236s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 236s Recursion watch: call stack: ['model_site', '_atom_type.radius_contact'] 236s Aliases for _atom_type.radius_contact: [('_atom_type.radius_contact', ['_atom_type.radius_contact', '_atom_type_radius_contact'])] 236s Executing function for _atom_type.radius_contact: 236s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 236s Function passed variables 0.74 236s Function passed variables 0.77 236s Function passed variables 0.37 236s Adding _atom_type.radius_contact, found pre-existing names: ['_atom_type.atomic_mass', '_atom_type.oxidation_number', '_atom_type.symbol', '_atom_type.number_in_cell', '_atom_type.radius_bond'] 236s _atom_type.atomic_mass: is_value False provide_value False value ['15.999', '12.011', '1.008'] 236s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 236s Loop info:{1: ['_space_group_symop.operation_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell', '_atom_type.radius_bond', '_atom_type.radius_contact'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.type_symbol'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc']} 236s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 236s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 236s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 236s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 236s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 236s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 236s Compound keyed packet: ['o', 0, 15.999, 12.0, 0.74, 1.99] 236s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 236s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 236s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 236s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 236s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 236s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 236s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 236s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 236s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 236s Keyed packet: ['o', 0, 15.999, 12.0, 0.74, 1.99] 236s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 236s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 236s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 236s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 236s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 236s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 236s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 236s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 236s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 236s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 236s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 236s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 236s Keyed packet: ['o', 0, 15.999, 12.0, 0.74, 1.99] 236s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 236s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 236s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 236s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 236s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 236s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 236s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 236s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 236s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 236s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 236s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 236s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 236s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 236s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 236s Keyed packet: ['o', 0, 15.999, 12.0, 0.74, 1.99] 236s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 236s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 236s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 236s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 236s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 236s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 236s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 236s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 236s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 236s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 236s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 236s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 236s Keyed packet: ['o', 0, 15.999, 12.0, 0.74, 1.99] 236s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 236s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 236s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 236s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 236s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 236s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 236s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 236s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 236s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 236s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 236s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 236s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 236s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 236s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 236s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 236s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 236s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 236s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 236s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 236s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 236s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 236s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 236s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 236s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 236s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 236s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 236s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 236s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 236s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 236s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 236s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 236s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 236s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 236s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 236s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 236s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 236s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 236s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 236s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 236s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 236s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 236s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 236s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 236s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 236s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 236s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 236s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 236s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 236s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 236s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 236s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 236s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 236s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 236s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 236s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 236s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 236s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 236s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 236s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 236s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 236s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 236s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 236s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 236s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 236s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 236s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 236s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 236s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 236s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 236s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 236s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 236s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 236s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 236s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 236s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 236s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 236s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 236s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 236s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 236s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 236s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 236s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 236s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 236s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 236s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 236s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 236s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 236s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 236s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 236s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 236s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]]:3: PendingDeprecationWarning: the matrix subclass is not the recommended way to represent matrices or deal with linear algebra (see https://docs.scipy.org/doc/numpy/user/numpy-for-matlab-users.html). Please adjust your code to use regular ndarray. 236s 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 236s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 236s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 236s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 236s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 236s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 236s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 236s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 236s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 236s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 236s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 236s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 236s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 236s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 236s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 236s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 236s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 236s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 236s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 236s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 236s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 236s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 236s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 236s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 236s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 236s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 236s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 236s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 236s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 236s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 236s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 236s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 236s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 236s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 236s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 236s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 236s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 236s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 236s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 236s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 236s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 236s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 236s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 236s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 236s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 236s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 236s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 236s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 236s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 236s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 236s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 236s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 236s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 236s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 236s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 236s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 236s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 236s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 236s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 236s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 236s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 236s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 236s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 236s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 236s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 236s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 236s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 236s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 236s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 236s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 236s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 236s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 236s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 236s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 236s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 236s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 236s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 236s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 236s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 236s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 236s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 236s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 236s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 236s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 236s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 236s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 236s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 236s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 236s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 236s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 236s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 236s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 236s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 236s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 236s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 236s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 236s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 236s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 236s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 236s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 236s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 236s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 236s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 236s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 236s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 236s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 236s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 236s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 236s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 236s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 236s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 236s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 236s Recursion watch: call stack: ['model_site', '_geom.bond_distance_min'] 236s Aliases for _geom.bond_distance_min: [('_geom.bond_distance_min', ['_geom.bond_distance_min'])] 236s **Tried pullbacks, obtained for geom {} 236s Set _geom.bond_distance_min to derived value 0.2 236s Removal Warning: [['o1', '1_555'], array([0.5505, 0.6374, 0.1605]), array([6.34108962, 7.145254 , 0.69745192]), 0.74, 1.99, 1] not in [[['o1', '1_555'], array([0.5505, 0.6374, 0.1605]), array([6.34108962, 7.145254 , 0.69745192]), 0.74, 1.99, 0], [['o2', '1_555'], array([0.4009, 0.5162, 0.229 ]), array([4.6178798 , 5.786602 , 1.05952973]), 0.74, 1.99, 0], [['o3', '1_555'], array([0.2501, 0.5707, 0.6014]), array([2.88084744, 6.397547 , 2.91699655]), 0.74, 1.99, 0], [['c1', '1_555'], array([0.417 , 0.693 , 0.4954]), array([4.80333219, 7.76853 , 2.367521 ]), 0.77, 2.02, 0], [['c2', '1_555'], array([0.3145, 0.6704, 0.6425]), array([3.62265701, 7.515184 , 3.10842163]), 0.77, 2.02, 0], [['c3', '1_555'], array([0.2789, 0.7488, 0.8378]), array([3.21258837, 8.394048 , 4.07526059]), 0.77, 2.02, 0], [['c4', '1_555'], array([0.3417, 0.8529, 0.8859]), array([3.93596789, 9.561009 , 4.30139366]), 0.77, 2.02, 0], [['c5', '1_555'], array([0.4445, 0.8778, 0.7425]), array([5.1200987 , 9.840138 , 3.57864679]), 0.77, 2.02, 0], [['c6', '1_555'], array([0.4797, 0.7975, 0.5487]), array([5.52555984, 8.939975 , 2.61925483]), 0.77, 2.02, 0], [['c7', '1_555'], array([0.4549, 0.6092, 0.2873]), array([5.23989404, 6.829132 , 1.3373208 ]), 0.77, 2.02, 0]] 236s Recursion watch: call stack: ['model_site', '_geom.bond_distance_incr'] 236s Aliases for _geom.bond_distance_incr: [('_geom.bond_distance_incr', ['_geom.bond_distance_incr'])] 236s Set _geom.bond_distance_incr to derived value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.operation_xyz'] 236s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 236s Recursion watch: call stack: ['model_site', '_space_group_symop.r'] 236s Aliases for _space_group_symop.r: [] 236s Executing function for _space_group_symop.r: 236s Recursion watch: call stack: ['model_site', '_space_group_symop.r', '_space_group_symop.seitz_matrix'] 236s Aliases for _space_group_symop.seitz_matrix: [] 236s Executing function for _space_group_symop.seitz_matrix: 236s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 236s Function passed variables '+x,+y,+z' 236s Multiply 1 and 1 236s Multiply 1 and 1 236s Multiply 1 and 1 236s Function passed variables '1/2-x,1/2+y,-z' 236s Multiply 1 and 1 236s Multiply -1 and 1 236s Multiply 1 and 1 236s Multiply 1 and 1 236s Multiply -1 and 1 236s Function passed variables '-x,-y,-z' 236s Multiply -1 and 1 236s Multiply -1 and 1 236s Multiply -1 and 1 236s Function passed variables '1/2+x,1/2-y,+z' 236s Multiply 1 and 1 236s Multiply 1 and 1 236s Multiply 1 and 1 236s Multiply -1 and 1 236s Multiply 1 and 1 236s Adding _space_group_symop.seitz_matrix, found pre-existing names: ['_space_group_symop.operation_xyz'] 236s _space_group_symop.operation_xyz: is_value False provide_value False value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 236s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell', '_atom_type.radius_bond', '_atom_type.radius_contact'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.type_symbol'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc']} 236s Set _space_group_symop.seitz_matrix to derived value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s Function passed variables [[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]] 236s Function passed variables [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]] 236s Function passed variables [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]] 236s Function passed variables [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]] 236s Adding _space_group_symop.r, found pre-existing names: ['_space_group_symop.seitz_matrix', '_space_group_symop.operation_xyz'] 236s _space_group_symop.seitz_matrix: is_value False provide_value False value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell', '_atom_type.radius_bond', '_atom_type.radius_contact'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.type_symbol'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc']} 236s Set _space_group_symop.r to derived value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] and array([0.5505, 0.6374, 0.1605]) 236s Recursion watch: call stack: ['model_site', '_space_group_symop.t'] 236s Aliases for _space_group_symop.t: [] 236s Executing function for _space_group_symop.t: 236s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s Function passed variables array([[1., 0., 0., 0.], 236s [0., 1., 0., 0.], 236s [0., 0., 1., 0.], 236s [0., 0., 0., 1.]]) 236s Function passed variables array([[-1. , 0. , 0. , 0.5], 236s [ 0. , 1. , 0. , 0.5], 236s [ 0. , 0. , -1. , 0. ], 236s [ 0. , 0. , 0. , 1. ]]) 236s Function passed variables array([[-1., 0., 0., 0.], 236s [ 0., -1., 0., 0.], 236s [ 0., 0., -1., 0.], 236s [ 0., 0., 0., 1.]]) 236s Function passed variables array([[ 1. , 0. , 0. , 0.5], 236s [ 0. , -1. , 0. , 0.5], 236s [ 0. , 0. , 1. , 0. ], 236s [ 0. , 0. , 0. , 1. ]]) 236s Adding _space_group_symop.t, found pre-existing names: ['_space_group_symop.r', '_space_group_symop.seitz_matrix', '_space_group_symop.operation_xyz'] 236s _space_group_symop.r: is_value False provide_value False value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell', '_atom_type.radius_bond', '_atom_type.radius_contact'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.type_symbol'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc']} 236s Set _space_group_symop.t to derived value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.0991, 1.0162, -0.229 ]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5991, 0.4838, -0.229 ]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0203, 1.2975, 0.4513]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 236s Removal Warning: [['c7', '1_555'], array([0.4549, 0.6092, 0.2873]), array([5.23989404, 6.829132 , 1.3373208 ]), 0.77, 2.02, 1] not in [[['o1', '1_555'], array([0.5505, 0.6374, 0.1605]), array([6.34108962, 7.145254 , 0.69745192]), 0.74, 1.99, 0], [['o2', '1_555'], array([0.4009, 0.5162, 0.229 ]), array([4.6178798 , 5.786602 , 1.05952973]), 0.74, 1.99, 0], [['o3', '1_555'], array([0.2501, 0.5707, 0.6014]), array([2.88084744, 6.397547 , 2.91699655]), 0.74, 1.99, 0], [['c1', '1_555'], array([0.417 , 0.693 , 0.4954]), array([4.80333219, 7.76853 , 2.367521 ]), 0.77, 2.02, 0], [['c2', '1_555'], array([0.3145, 0.6704, 0.6425]), array([3.62265701, 7.515184 , 3.10842163]), 0.77, 2.02, 0], [['c3', '1_555'], array([0.2789, 0.7488, 0.8378]), array([3.21258837, 8.394048 , 4.07526059]), 0.77, 2.02, 0], [['c4', '1_555'], array([0.3417, 0.8529, 0.8859]), array([3.93596789, 9.561009 , 4.30139366]), 0.77, 2.02, 0], [['c5', '1_555'], array([0.4445, 0.8778, 0.7425]), array([5.1200987 , 9.840138 , 3.57864679]), 0.77, 2.02, 0], [['c6', '1_555'], array([0.4797, 0.7975, 0.5487]), array([5.52555984, 8.939975 , 2.61925483]), 0.77, 2.02, 0], [['c7', '1_555'], array([0.4549, 0.6092, 0.2873]), array([5.23989404, 6.829132 , 1.3373208 ]), 0.77, 2.02, 0]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 1.0451, 1.1092, -0.2873]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5451, 0.3908, -0.2873]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.0991, 1.0162, -0.229 ]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5991, 0.4838, -0.229 ]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0203, 1.2975, 0.4513]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 1.0451, 1.1092, -0.2873]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5451, 0.3908, -0.2873]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 236s Removal Warning: [['o2', '1_555'], array([0.4009, 0.5162, 0.229 ]), array([4.6178798 , 5.786602 , 1.05952973]), 0.74, 1.99, 1] not in [[['o1', '1_555'], array([0.5505, 0.6374, 0.1605]), array([6.34108962, 7.145254 , 0.69745192]), 0.74, 1.99, 0], [['o2', '1_555'], array([0.4009, 0.5162, 0.229 ]), array([4.6178798 , 5.786602 , 1.05952973]), 0.74, 1.99, 0], [['o3', '1_555'], array([0.2501, 0.5707, 0.6014]), array([2.88084744, 6.397547 , 2.91699655]), 0.74, 1.99, 0], [['c1', '1_555'], array([0.417 , 0.693 , 0.4954]), array([4.80333219, 7.76853 , 2.367521 ]), 0.77, 2.02, 0], [['c2', '1_555'], array([0.3145, 0.6704, 0.6425]), array([3.62265701, 7.515184 , 3.10842163]), 0.77, 2.02, 0], [['c3', '1_555'], array([0.2789, 0.7488, 0.8378]), array([3.21258837, 8.394048 , 4.07526059]), 0.77, 2.02, 0], [['c4', '1_555'], array([0.3417, 0.8529, 0.8859]), array([3.93596789, 9.561009 , 4.30139366]), 0.77, 2.02, 0], [['c5', '1_555'], array([0.4445, 0.8778, 0.7425]), array([5.1200987 , 9.840138 , 3.57864679]), 0.77, 2.02, 0], [['c6', '1_555'], array([0.4797, 0.7975, 0.5487]), array([5.52555984, 8.939975 , 2.61925483]), 0.77, 2.02, 0], [['c7', '1_555'], array([0.4549, 0.6092, 0.2873]), array([5.23989404, 6.829132 , 1.3373208 ]), 0.77, 2.02, 0]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 236s Removal Warning: [['c1', '1_555'], array([0.417 , 0.693 , 0.4954]), array([4.80333219, 7.76853 , 2.367521 ]), 0.77, 2.02, 1] not in [[['o1', '1_555'], array([0.5505, 0.6374, 0.1605]), array([6.34108962, 7.145254 , 0.69745192]), 0.74, 1.99, 0], [['o2', '1_555'], array([0.4009, 0.5162, 0.229 ]), array([4.6178798 , 5.786602 , 1.05952973]), 0.74, 1.99, 0], [['o3', '1_555'], array([0.2501, 0.5707, 0.6014]), array([2.88084744, 6.397547 , 2.91699655]), 0.74, 1.99, 0], [['c1', '1_555'], array([0.417 , 0.693 , 0.4954]), array([4.80333219, 7.76853 , 2.367521 ]), 0.77, 2.02, 0], [['c2', '1_555'], array([0.3145, 0.6704, 0.6425]), array([3.62265701, 7.515184 , 3.10842163]), 0.77, 2.02, 0], [['c3', '1_555'], array([0.2789, 0.7488, 0.8378]), array([3.21258837, 8.394048 , 4.07526059]), 0.77, 2.02, 0], [['c4', '1_555'], array([0.3417, 0.8529, 0.8859]), array([3.93596789, 9.561009 , 4.30139366]), 0.77, 2.02, 0], [['c5', '1_555'], array([0.4445, 0.8778, 0.7425]), array([5.1200987 , 9.840138 , 3.57864679]), 0.77, 2.02, 0], [['c6', '1_555'], array([0.4797, 0.7975, 0.5487]), array([5.52555984, 8.939975 , 2.61925483]), 0.77, 2.02, 0], [['c7', '1_555'], array([0.4549, 0.6092, 0.2873]), array([5.23989404, 6.829132 , 1.3373208 ]), 0.77, 2.02, 0]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.0991, 1.0162, -0.229 ]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5991, 0.4838, -0.229 ]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0203, 1.2975, 0.4513]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 1.0451, 1.1092, -0.2873]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5451, 0.3908, -0.2873]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, -0.1605]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.0991, 1.0162, -0.229 ]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5991, 0.4838, -0.229 ]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 236s Removal Warning: [['c2', '1_555'], array([0.3145, 0.6704, 0.6425]), array([3.62265701, 7.515184 , 3.10842163]), 0.77, 2.02, 1] not in [[['o1', '1_555'], array([0.5505, 0.6374, 0.1605]), array([6.34108962, 7.145254 , 0.69745192]), 0.74, 1.99, 0], [['o2', '1_555'], array([0.4009, 0.5162, 0.229 ]), array([4.6178798 , 5.786602 , 1.05952973]), 0.74, 1.99, 0], [['o3', '1_555'], array([0.2501, 0.5707, 0.6014]), array([2.88084744, 6.397547 , 2.91699655]), 0.74, 1.99, 0], [['c1', '1_555'], array([0.417 , 0.693 , 0.4954]), array([4.80333219, 7.76853 , 2.367521 ]), 0.77, 2.02, 0], [['c2', '1_555'], array([0.3145, 0.6704, 0.6425]), array([3.62265701, 7.515184 , 3.10842163]), 0.77, 2.02, 0], [['c3', '1_555'], array([0.2789, 0.7488, 0.8378]), array([3.21258837, 8.394048 , 4.07526059]), 0.77, 2.02, 0], [['c4', '1_555'], array([0.3417, 0.8529, 0.8859]), array([3.93596789, 9.561009 , 4.30139366]), 0.77, 2.02, 0], [['c5', '1_555'], array([0.4445, 0.8778, 0.7425]), array([5.1200987 , 9.840138 , 3.57864679]), 0.77, 2.02, 0], [['c6', '1_555'], array([0.4797, 0.7975, 0.5487]), array([5.52555984, 8.939975 , 2.61925483]), 0.77, 2.02, 0], [['c7', '1_555'], array([0.4549, 0.6092, 0.2873]), array([5.23989404, 6.829132 , 1.3373208 ]), 0.77, 2.02, 0]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 0.1141]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 236s Removal Warning: [['c6', '1_555'], array([0.4797, 0.7975, 0.5487]), array([5.52555984, 8.939975 , 2.61925483]), 0.77, 2.02, 1] not in [[['o1', '1_555'], array([0.5505, 0.6374, 0.1605]), array([6.34108962, 7.145254 , 0.69745192]), 0.74, 1.99, 0], [['o2', '1_555'], array([0.4009, 0.5162, 0.229 ]), array([4.6178798 , 5.786602 , 1.05952973]), 0.74, 1.99, 0], [['o3', '1_555'], array([0.2501, 0.5707, 0.6014]), array([2.88084744, 6.397547 , 2.91699655]), 0.74, 1.99, 0], [['c1', '1_555'], array([0.417 , 0.693 , 0.4954]), array([4.80333219, 7.76853 , 2.367521 ]), 0.77, 2.02, 0], [['c2', '1_555'], array([0.3145, 0.6704, 0.6425]), array([3.62265701, 7.515184 , 3.10842163]), 0.77, 2.02, 0], [['c3', '1_555'], array([0.2789, 0.7488, 0.8378]), array([3.21258837, 8.394048 , 4.07526059]), 0.77, 2.02, 0], [['c4', '1_555'], array([0.3417, 0.8529, 0.8859]), array([3.93596789, 9.561009 , 4.30139366]), 0.77, 2.02, 0], [['c5', '1_555'], array([0.4445, 0.8778, 0.7425]), array([5.1200987 , 9.840138 , 3.57864679]), 0.77, 2.02, 0], [['c6', '1_555'], array([0.4797, 0.7975, 0.5487]), array([5.52555984, 8.939975 , 2.61925483]), 0.77, 2.02, 0], [['c7', '1_555'], array([0.4549, 0.6092, 0.2873]), array([5.23989404, 6.829132 , 1.3373208 ]), 0.77, 2.02, 0]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.0991, 1.0162, -0.229 ]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5991, 0.4838, -0.229 ]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0203, 1.2975, 0.4513]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 1.0451, 1.1092, -0.2873]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5451, 0.3908, -0.2873]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, -0.1605]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.0991, 1.0162, -0.229 ]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5991, 0.4838, -0.229 ]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 0.1141]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 236s Removal Warning: [['o3', '1_555'], array([0.2501, 0.5707, 0.6014]), array([2.88084744, 6.397547 , 2.91699655]), 0.74, 1.99, 1] not in [[['o1', '1_555'], array([0.5505, 0.6374, 0.1605]), array([6.34108962, 7.145254 , 0.69745192]), 0.74, 1.99, 0], [['o2', '1_555'], array([0.4009, 0.5162, 0.229 ]), array([4.6178798 , 5.786602 , 1.05952973]), 0.74, 1.99, 0], [['o3', '1_555'], array([0.2501, 0.5707, 0.6014]), array([2.88084744, 6.397547 , 2.91699655]), 0.74, 1.99, 0], [['c1', '1_555'], array([0.417 , 0.693 , 0.4954]), array([4.80333219, 7.76853 , 2.367521 ]), 0.77, 2.02, 0], [['c2', '1_555'], array([0.3145, 0.6704, 0.6425]), array([3.62265701, 7.515184 , 3.10842163]), 0.77, 2.02, 0], [['c3', '1_555'], array([0.2789, 0.7488, 0.8378]), array([3.21258837, 8.394048 , 4.07526059]), 0.77, 2.02, 0], [['c4', '1_555'], array([0.3417, 0.8529, 0.8859]), array([3.93596789, 9.561009 , 4.30139366]), 0.77, 2.02, 0], [['c5', '1_555'], array([0.4445, 0.8778, 0.7425]), array([5.1200987 , 9.840138 , 3.57864679]), 0.77, 2.02, 0], [['c6', '1_555'], array([0.4797, 0.7975, 0.5487]), array([5.52555984, 8.939975 , 2.61925483]), 0.77, 2.02, 0], [['c7', '1_555'], array([0.4549, 0.6092, 0.2873]), array([5.23989404, 6.829132 , 1.3373208 ]), 0.77, 2.02, 0]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 236s Removal Warning: [['c3', '1_555'], array([0.2789, 0.7488, 0.8378]), array([3.21258837, 8.394048 , 4.07526059]), 0.77, 2.02, 1] not in [[['o1', '1_555'], array([0.5505, 0.6374, 0.1605]), array([6.34108962, 7.145254 , 0.69745192]), 0.74, 1.99, 0], [['o2', '1_555'], array([0.4009, 0.5162, 0.229 ]), array([4.6178798 , 5.786602 , 1.05952973]), 0.74, 1.99, 0], [['o3', '1_555'], array([0.2501, 0.5707, 0.6014]), array([2.88084744, 6.397547 , 2.91699655]), 0.74, 1.99, 0], [['c1', '1_555'], array([0.417 , 0.693 , 0.4954]), array([4.80333219, 7.76853 , 2.367521 ]), 0.77, 2.02, 0], [['c2', '1_555'], array([0.3145, 0.6704, 0.6425]), array([3.62265701, 7.515184 , 3.10842163]), 0.77, 2.02, 0], [['c3', '1_555'], array([0.2789, 0.7488, 0.8378]), array([3.21258837, 8.394048 , 4.07526059]), 0.77, 2.02, 0], [['c4', '1_555'], array([0.3417, 0.8529, 0.8859]), array([3.93596789, 9.561009 , 4.30139366]), 0.77, 2.02, 0], [['c5', '1_555'], array([0.4445, 0.8778, 0.7425]), array([5.1200987 , 9.840138 , 3.57864679]), 0.77, 2.02, 0], [['c6', '1_555'], array([0.4797, 0.7975, 0.5487]), array([5.52555984, 8.939975 , 2.61925483]), 0.77, 2.02, 0], [['c7', '1_555'], array([0.4549, 0.6092, 0.2873]), array([5.23989404, 6.829132 , 1.3373208 ]), 0.77, 2.02, 0]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9495, 1.1374, 0.8395]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 1.2512, 0.1622]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 0.1141]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 236s Removal Warning: [['c5', '1_555'], array([0.4445, 0.8778, 0.7425]), array([5.1200987 , 9.840138 , 3.57864679]), 0.77, 2.02, 1] not in [[['o1', '1_555'], array([0.5505, 0.6374, 0.1605]), array([6.34108962, 7.145254 , 0.69745192]), 0.74, 1.99, 0], [['o2', '1_555'], array([0.4009, 0.5162, 0.229 ]), array([4.6178798 , 5.786602 , 1.05952973]), 0.74, 1.99, 0], [['o3', '1_555'], array([0.2501, 0.5707, 0.6014]), array([2.88084744, 6.397547 , 2.91699655]), 0.74, 1.99, 0], [['c1', '1_555'], array([0.417 , 0.693 , 0.4954]), array([4.80333219, 7.76853 , 2.367521 ]), 0.77, 2.02, 0], [['c2', '1_555'], array([0.3145, 0.6704, 0.6425]), array([3.62265701, 7.515184 , 3.10842163]), 0.77, 2.02, 0], [['c3', '1_555'], array([0.2789, 0.7488, 0.8378]), array([3.21258837, 8.394048 , 4.07526059]), 0.77, 2.02, 0], [['c4', '1_555'], array([0.3417, 0.8529, 0.8859]), array([3.93596789, 9.561009 , 4.30139366]), 0.77, 2.02, 0], [['c5', '1_555'], array([0.4445, 0.8778, 0.7425]), array([5.1200987 , 9.840138 , 3.57864679]), 0.77, 2.02, 0], [['c6', '1_555'], array([0.4797, 0.7975, 0.5487]), array([5.52555984, 8.939975 , 2.61925483]), 0.77, 2.02, 0], [['c7', '1_555'], array([0.4549, 0.6092, 0.2873]), array([5.23989404, 6.829132 , 1.3373208 ]), 0.77, 2.02, 0]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.0991, 1.0162, -0.229 ]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5991, 0.4838, -0.229 ]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0203, 1.2975, 0.4513]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 1.0451, 1.1092, -0.2873]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5451, 0.3908, -0.2873]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, -0.1605]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.0991, 1.0162, -0.229 ]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5991, 0.4838, -0.229 ]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 0.1141]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9495, 1.1374, 0.8395]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 1.2512, 0.1622]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 0.1141]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 1.1605]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 1.1605]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 1.229 ]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 1.229 ]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 1.1622]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 1.1622]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 236s Removal Warning: [['c4', '1_555'], array([0.3417, 0.8529, 0.8859]), array([3.93596789, 9.561009 , 4.30139366]), 0.77, 2.02, 1] not in [[['o1', '1_555'], array([0.5505, 0.6374, 0.1605]), array([6.34108962, 7.145254 , 0.69745192]), 0.74, 1.99, 0], [['o2', '1_555'], array([0.4009, 0.5162, 0.229 ]), array([4.6178798 , 5.786602 , 1.05952973]), 0.74, 1.99, 0], [['o3', '1_555'], array([0.2501, 0.5707, 0.6014]), array([2.88084744, 6.397547 , 2.91699655]), 0.74, 1.99, 0], [['c1', '1_555'], array([0.417 , 0.693 , 0.4954]), array([4.80333219, 7.76853 , 2.367521 ]), 0.77, 2.02, 0], [['c2', '1_555'], array([0.3145, 0.6704, 0.6425]), array([3.62265701, 7.515184 , 3.10842163]), 0.77, 2.02, 0], [['c3', '1_555'], array([0.2789, 0.7488, 0.8378]), array([3.21258837, 8.394048 , 4.07526059]), 0.77, 2.02, 0], [['c4', '1_555'], array([0.3417, 0.8529, 0.8859]), array([3.93596789, 9.561009 , 4.30139366]), 0.77, 2.02, 0], [['c5', '1_555'], array([0.4445, 0.8778, 0.7425]), array([5.1200987 , 9.840138 , 3.57864679]), 0.77, 2.02, 0], [['c6', '1_555'], array([0.4797, 0.7975, 0.5487]), array([5.52555984, 8.939975 , 2.61925483]), 0.77, 2.02, 0], [['c7', '1_555'], array([0.4549, 0.6092, 0.2873]), array([5.23989404, 6.829132 , 1.3373208 ]), 0.77, 2.02, 0]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 1.2575]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 1.2575]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 1.2873]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 1.2873]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 1.1605]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 1.3626, 0.8395]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 1.1605]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 1.229 ]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 1.229 ]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 1.307 , 0.5046]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 1.3296, 0.3575]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 1.1622]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 1.2512, 1.1622]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.0991, 1.0162, -0.229 ]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5991, 0.4838, -0.229 ]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0203, 1.2975, 0.4513]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 1.0451, 1.1092, -0.2873]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5451, 0.3908, -0.2873]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, -0.1605]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.0991, 1.0162, -0.229 ]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5991, 0.4838, -0.229 ]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 0.1141]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9495, 1.1374, 0.8395]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 1.2512, 0.1622]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 0.1141]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 1.1605]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 1.1605]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 1.229 ]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 1.229 ]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 1.1622]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 1.1622]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 1.2575]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 1.2575]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 1.2873]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 1.2873]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 1.1605]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 1.3626, 0.8395]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 1.1605]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 1.229 ]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 1.229 ]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 1.307 , 0.5046]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 1.3296, 0.3575]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 1.1622]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 1.2512, 1.1622]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 1.1605]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 1.1605]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 1.229 ]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 1.229 ]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 1.307 , 0.5046]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 1.3575]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 1.3296, 1.3575]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 1.1622]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 1.2512, 1.1622]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 1.2575]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 1.2575]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 1.2873]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 1.2873]) 236s Removal Warning: [['o2', '1_555'], array([0.4009, 0.5162, 0.229 ]), array([4.6178798 , 5.786602 , 1.05952973]), 0.74, 1.99, 2] not in [[['o1', '1_555'], array([0.5505, 0.6374, 0.1605]), array([6.34108962, 7.145254 , 0.69745192]), 0.74, 1.99, 0], [['o2', '1_555'], array([0.4009, 0.5162, 0.229 ]), array([4.6178798 , 5.786602 , 1.05952973]), 0.74, 1.99, 0], [['o3', '1_555'], array([0.2501, 0.5707, 0.6014]), array([2.88084744, 6.397547 , 2.91699655]), 0.74, 1.99, 0], [['c1', '1_555'], array([0.417 , 0.693 , 0.4954]), array([4.80333219, 7.76853 , 2.367521 ]), 0.77, 2.02, 0], [['c2', '1_555'], array([0.3145, 0.6704, 0.6425]), array([3.62265701, 7.515184 , 3.10842163]), 0.77, 2.02, 0], [['c3', '1_555'], array([0.2789, 0.7488, 0.8378]), array([3.21258837, 8.394048 , 4.07526059]), 0.77, 2.02, 0], [['c4', '1_555'], array([0.3417, 0.8529, 0.8859]), array([3.93596789, 9.561009 , 4.30139366]), 0.77, 2.02, 0], [['c5', '1_555'], array([0.4445, 0.8778, 0.7425]), array([5.1200987 , 9.840138 , 3.57864679]), 0.77, 2.02, 0], [['c6', '1_555'], array([0.4797, 0.7975, 0.5487]), array([5.52555984, 8.939975 , 2.61925483]), 0.77, 2.02, 0], [['c7', '1_555'], array([0.4549, 0.6092, 0.2873]), array([5.23989404, 6.829132 , 1.3373208 ]), 0.77, 2.02, 0]] 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, -0.1605]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.0991, 1.0162, -0.229 ]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5991, 0.4838, -0.229 ]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 236s Removal Warning: [['o3', '1_555'], array([0.2501, 0.5707, 0.6014]), array([2.88084744, 6.397547 , 2.91699655]), 0.74, 1.99, 3] not in [[['o1', '1_555'], array([0.5505, 0.6374, 0.1605]), array([6.34108962, 7.145254 , 0.69745192]), 0.74, 1.99, 0], [['o2', '1_555'], array([0.4009, 0.5162, 0.229 ]), array([4.6178798 , 5.786602 , 1.05952973]), 0.74, 1.99, 0], [['o3', '1_555'], array([0.2501, 0.5707, 0.6014]), array([2.88084744, 6.397547 , 2.91699655]), 0.74, 1.99, 0], [['c1', '1_555'], array([0.417 , 0.693 , 0.4954]), array([4.80333219, 7.76853 , 2.367521 ]), 0.77, 2.02, 0], [['c2', '1_555'], array([0.3145, 0.6704, 0.6425]), array([3.62265701, 7.515184 , 3.10842163]), 0.77, 2.02, 0], [['c3', '1_555'], array([0.2789, 0.7488, 0.8378]), array([3.21258837, 8.394048 , 4.07526059]), 0.77, 2.02, 0], [['c4', '1_555'], array([0.3417, 0.8529, 0.8859]), array([3.93596789, 9.561009 , 4.30139366]), 0.77, 2.02, 0], [['c5', '1_555'], array([0.4445, 0.8778, 0.7425]), array([5.1200987 , 9.840138 , 3.57864679]), 0.77, 2.02, 0], [['c6', '1_555'], array([0.4797, 0.7975, 0.5487]), array([5.52555984, 8.939975 , 2.61925483]), 0.77, 2.02, 0], [['c7', '1_555'], array([0.4549, 0.6092, 0.2873]), array([5.23989404, 6.829132 , 1.3373208 ]), 0.77, 2.02, 0]] 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 236s Removal Warning: [['c1', '1_555'], array([0.417 , 0.693 , 0.4954]), array([4.80333219, 7.76853 , 2.367521 ]), 0.77, 2.02, 4] not in [[['o1', '1_555'], array([0.5505, 0.6374, 0.1605]), array([6.34108962, 7.145254 , 0.69745192]), 0.74, 1.99, 0], [['o2', '1_555'], array([0.4009, 0.5162, 0.229 ]), array([4.6178798 , 5.786602 , 1.05952973]), 0.74, 1.99, 0], [['o3', '1_555'], array([0.2501, 0.5707, 0.6014]), array([2.88084744, 6.397547 , 2.91699655]), 0.74, 1.99, 0], [['c1', '1_555'], array([0.417 , 0.693 , 0.4954]), array([4.80333219, 7.76853 , 2.367521 ]), 0.77, 2.02, 0], [['c2', '1_555'], array([0.3145, 0.6704, 0.6425]), array([3.62265701, 7.515184 , 3.10842163]), 0.77, 2.02, 0], [['c3', '1_555'], array([0.2789, 0.7488, 0.8378]), array([3.21258837, 8.394048 , 4.07526059]), 0.77, 2.02, 0], [['c4', '1_555'], array([0.3417, 0.8529, 0.8859]), array([3.93596789, 9.561009 , 4.30139366]), 0.77, 2.02, 0], [['c5', '1_555'], array([0.4445, 0.8778, 0.7425]), array([5.1200987 , 9.840138 , 3.57864679]), 0.77, 2.02, 0], [['c6', '1_555'], array([0.4797, 0.7975, 0.5487]), array([5.52555984, 8.939975 , 2.61925483]), 0.77, 2.02, 0], [['c7', '1_555'], array([0.4549, 0.6092, 0.2873]), array([5.23989404, 6.829132 , 1.3373208 ]), 0.77, 2.02, 0]] 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 0.1141]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 236s Removal Warning: [['c2', '1_555'], array([0.3145, 0.6704, 0.6425]), array([3.62265701, 7.515184 , 3.10842163]), 0.77, 2.02, 5] not in [[['o1', '1_555'], array([0.5505, 0.6374, 0.1605]), array([6.34108962, 7.145254 , 0.69745192]), 0.74, 1.99, 0], [['o2', '1_555'], array([0.4009, 0.5162, 0.229 ]), array([4.6178798 , 5.786602 , 1.05952973]), 0.74, 1.99, 0], [['o3', '1_555'], array([0.2501, 0.5707, 0.6014]), array([2.88084744, 6.397547 , 2.91699655]), 0.74, 1.99, 0], [['c1', '1_555'], array([0.417 , 0.693 , 0.4954]), array([4.80333219, 7.76853 , 2.367521 ]), 0.77, 2.02, 0], [['c2', '1_555'], array([0.3145, 0.6704, 0.6425]), array([3.62265701, 7.515184 , 3.10842163]), 0.77, 2.02, 0], [['c3', '1_555'], array([0.2789, 0.7488, 0.8378]), array([3.21258837, 8.394048 , 4.07526059]), 0.77, 2.02, 0], [['c4', '1_555'], array([0.3417, 0.8529, 0.8859]), array([3.93596789, 9.561009 , 4.30139366]), 0.77, 2.02, 0], [['c5', '1_555'], array([0.4445, 0.8778, 0.7425]), array([5.1200987 , 9.840138 , 3.57864679]), 0.77, 2.02, 0], [['c6', '1_555'], array([0.4797, 0.7975, 0.5487]), array([5.52555984, 8.939975 , 2.61925483]), 0.77, 2.02, 0], [['c7', '1_555'], array([0.4549, 0.6092, 0.2873]), array([5.23989404, 6.829132 , 1.3373208 ]), 0.77, 2.02, 0]] 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 236s Removal Warning: [['c3', '1_555'], array([0.2789, 0.7488, 0.8378]), array([3.21258837, 8.394048 , 4.07526059]), 0.77, 2.02, 6] not in [[['o1', '1_555'], array([0.5505, 0.6374, 0.1605]), array([6.34108962, 7.145254 , 0.69745192]), 0.74, 1.99, 0], [['o2', '1_555'], array([0.4009, 0.5162, 0.229 ]), array([4.6178798 , 5.786602 , 1.05952973]), 0.74, 1.99, 0], [['o3', '1_555'], array([0.2501, 0.5707, 0.6014]), array([2.88084744, 6.397547 , 2.91699655]), 0.74, 1.99, 0], [['c1', '1_555'], array([0.417 , 0.693 , 0.4954]), array([4.80333219, 7.76853 , 2.367521 ]), 0.77, 2.02, 0], [['c2', '1_555'], array([0.3145, 0.6704, 0.6425]), array([3.62265701, 7.515184 , 3.10842163]), 0.77, 2.02, 0], [['c3', '1_555'], array([0.2789, 0.7488, 0.8378]), array([3.21258837, 8.394048 , 4.07526059]), 0.77, 2.02, 0], [['c4', '1_555'], array([0.3417, 0.8529, 0.8859]), array([3.93596789, 9.561009 , 4.30139366]), 0.77, 2.02, 0], [['c5', '1_555'], array([0.4445, 0.8778, 0.7425]), array([5.1200987 , 9.840138 , 3.57864679]), 0.77, 2.02, 0], [['c6', '1_555'], array([0.4797, 0.7975, 0.5487]), array([5.52555984, 8.939975 , 2.61925483]), 0.77, 2.02, 0], [['c7', '1_555'], array([0.4549, 0.6092, 0.2873]), array([5.23989404, 6.829132 , 1.3373208 ]), 0.77, 2.02, 0]] 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 1.1605]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 1.1605]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 1.229 ]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 1.229 ]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 1.1622]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 1.1622]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 1.2575]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 1.2575]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 1.2873]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 1.2873]) 236s Removal Warning: [['c4', '1_555'], array([0.3417, 0.8529, 0.8859]), array([3.93596789, 9.561009 , 4.30139366]), 0.77, 2.02, 7] not in [[['o1', '1_555'], array([0.5505, 0.6374, 0.1605]), array([6.34108962, 7.145254 , 0.69745192]), 0.74, 1.99, 0], [['o2', '1_555'], array([0.4009, 0.5162, 0.229 ]), array([4.6178798 , 5.786602 , 1.05952973]), 0.74, 1.99, 0], [['o3', '1_555'], array([0.2501, 0.5707, 0.6014]), array([2.88084744, 6.397547 , 2.91699655]), 0.74, 1.99, 0], [['c1', '1_555'], array([0.417 , 0.693 , 0.4954]), array([4.80333219, 7.76853 , 2.367521 ]), 0.77, 2.02, 0], [['c2', '1_555'], array([0.3145, 0.6704, 0.6425]), array([3.62265701, 7.515184 , 3.10842163]), 0.77, 2.02, 0], [['c3', '1_555'], array([0.2789, 0.7488, 0.8378]), array([3.21258837, 8.394048 , 4.07526059]), 0.77, 2.02, 0], [['c4', '1_555'], array([0.3417, 0.8529, 0.8859]), array([3.93596789, 9.561009 , 4.30139366]), 0.77, 2.02, 0], [['c5', '1_555'], array([0.4445, 0.8778, 0.7425]), array([5.1200987 , 9.840138 , 3.57864679]), 0.77, 2.02, 0], [['c6', '1_555'], array([0.4797, 0.7975, 0.5487]), array([5.52555984, 8.939975 , 2.61925483]), 0.77, 2.02, 0], [['c7', '1_555'], array([0.4549, 0.6092, 0.2873]), array([5.23989404, 6.829132 , 1.3373208 ]), 0.77, 2.02, 0]] 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 1.1605]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 1.1605]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 1.229 ]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 1.229 ]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 1.307 , 0.5046]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 1.3575]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 1.3296, 1.3575]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 1.1622]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 1.2512, 1.1622]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 1.2575]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 1.2575]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 1.2873]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 1.2873]) 236s Removal Warning: [['c5', '1_555'], array([0.4445, 0.8778, 0.7425]), array([5.1200987 , 9.840138 , 3.57864679]), 0.77, 2.02, 8] not in [[['o1', '1_555'], array([0.5505, 0.6374, 0.1605]), array([6.34108962, 7.145254 , 0.69745192]), 0.74, 1.99, 0], [['o2', '1_555'], array([0.4009, 0.5162, 0.229 ]), array([4.6178798 , 5.786602 , 1.05952973]), 0.74, 1.99, 0], [['o3', '1_555'], array([0.2501, 0.5707, 0.6014]), array([2.88084744, 6.397547 , 2.91699655]), 0.74, 1.99, 0], [['c1', '1_555'], array([0.417 , 0.693 , 0.4954]), array([4.80333219, 7.76853 , 2.367521 ]), 0.77, 2.02, 0], [['c2', '1_555'], array([0.3145, 0.6704, 0.6425]), array([3.62265701, 7.515184 , 3.10842163]), 0.77, 2.02, 0], [['c3', '1_555'], array([0.2789, 0.7488, 0.8378]), array([3.21258837, 8.394048 , 4.07526059]), 0.77, 2.02, 0], [['c4', '1_555'], array([0.3417, 0.8529, 0.8859]), array([3.93596789, 9.561009 , 4.30139366]), 0.77, 2.02, 0], [['c5', '1_555'], array([0.4445, 0.8778, 0.7425]), array([5.1200987 , 9.840138 , 3.57864679]), 0.77, 2.02, 0], [['c6', '1_555'], array([0.4797, 0.7975, 0.5487]), array([5.52555984, 8.939975 , 2.61925483]), 0.77, 2.02, 0], [['c7', '1_555'], array([0.4549, 0.6092, 0.2873]), array([5.23989404, 6.829132 , 1.3373208 ]), 0.77, 2.02, 0]] 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 1.1605]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 1.3626, 0.8395]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 1.1605]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 1.229 ]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 1.229 ]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 1.307 , 0.5046]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 1.3296, 0.3575]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 1.1622]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 1.2512, 1.1622]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 236s Removal Warning: [['c6', '1_555'], array([0.4797, 0.7975, 0.5487]), array([5.52555984, 8.939975 , 2.61925483]), 0.77, 2.02, 9] not in [[['o1', '1_555'], array([0.5505, 0.6374, 0.1605]), array([6.34108962, 7.145254 , 0.69745192]), 0.74, 1.99, 0], [['o2', '1_555'], array([0.4009, 0.5162, 0.229 ]), array([4.6178798 , 5.786602 , 1.05952973]), 0.74, 1.99, 0], [['o3', '1_555'], array([0.2501, 0.5707, 0.6014]), array([2.88084744, 6.397547 , 2.91699655]), 0.74, 1.99, 0], [['c1', '1_555'], array([0.417 , 0.693 , 0.4954]), array([4.80333219, 7.76853 , 2.367521 ]), 0.77, 2.02, 0], [['c2', '1_555'], array([0.3145, 0.6704, 0.6425]), array([3.62265701, 7.515184 , 3.10842163]), 0.77, 2.02, 0], [['c3', '1_555'], array([0.2789, 0.7488, 0.8378]), array([3.21258837, 8.394048 , 4.07526059]), 0.77, 2.02, 0], [['c4', '1_555'], array([0.3417, 0.8529, 0.8859]), array([3.93596789, 9.561009 , 4.30139366]), 0.77, 2.02, 0], [['c5', '1_555'], array([0.4445, 0.8778, 0.7425]), array([5.1200987 , 9.840138 , 3.57864679]), 0.77, 2.02, 0], [['c6', '1_555'], array([0.4797, 0.7975, 0.5487]), array([5.52555984, 8.939975 , 2.61925483]), 0.77, 2.02, 0], [['c7', '1_555'], array([0.4549, 0.6092, 0.2873]), array([5.23989404, 6.829132 , 1.3373208 ]), 0.77, 2.02, 0]] 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9495, 1.1374, 0.8395]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 1.2512, 0.1622]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 0.1141]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 236s Removal Warning: [['c7', '1_555'], array([0.4549, 0.6092, 0.2873]), array([5.23989404, 6.829132 , 1.3373208 ]), 0.77, 2.02, 10] not in [[['o1', '1_555'], array([0.5505, 0.6374, 0.1605]), array([6.34108962, 7.145254 , 0.69745192]), 0.74, 1.99, 0], [['o2', '1_555'], array([0.4009, 0.5162, 0.229 ]), array([4.6178798 , 5.786602 , 1.05952973]), 0.74, 1.99, 0], [['o3', '1_555'], array([0.2501, 0.5707, 0.6014]), array([2.88084744, 6.397547 , 2.91699655]), 0.74, 1.99, 0], [['c1', '1_555'], array([0.417 , 0.693 , 0.4954]), array([4.80333219, 7.76853 , 2.367521 ]), 0.77, 2.02, 0], [['c2', '1_555'], array([0.3145, 0.6704, 0.6425]), array([3.62265701, 7.515184 , 3.10842163]), 0.77, 2.02, 0], [['c3', '1_555'], array([0.2789, 0.7488, 0.8378]), array([3.21258837, 8.394048 , 4.07526059]), 0.77, 2.02, 0], [['c4', '1_555'], array([0.3417, 0.8529, 0.8859]), array([3.93596789, 9.561009 , 4.30139366]), 0.77, 2.02, 0], [['c5', '1_555'], array([0.4445, 0.8778, 0.7425]), array([5.1200987 , 9.840138 , 3.57864679]), 0.77, 2.02, 0], [['c6', '1_555'], array([0.4797, 0.7975, 0.5487]), array([5.52555984, 8.939975 , 2.61925483]), 0.77, 2.02, 0], [['c7', '1_555'], array([0.4549, 0.6092, 0.2873]), array([5.23989404, 6.829132 , 1.3373208 ]), 0.77, 2.02, 0]] 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 236s _geom.bond_distance_incr: is_value True provide_value True value 0.2 236s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 236s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 236s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[1., 0., 0.], 236s [0., 1., 0.], 236s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., 1., 0.], 236s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[-1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 236s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s Multiply array([[ 1., 0., 0.], 236s [ 0., -1., 0.], 236s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 236s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 236s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 236s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 236s Adding _model_site.label, found pre-existing names: [] 236s _model_site.label: is_value False provide_value True value ['o1', 'c7', 'o2', 'c1', 'c2', 'c6', 'o3', 'c3', 'c5', 'c4', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 236s _model_site.label: is_value False provide_value True value ['o1', 'c7', 'o2', 'c1', 'c2', 'c6', 'o3', 'c3', 'c5', 'c4', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 236s _model_site.label: is_value False provide_value True value ['o1', 'c7', 'o2', 'c1', 'c2', 'c6', 'o3', 'c3', 'c5', 'c4', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 236s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell', '_atom_type.radius_bond', '_atom_type.radius_contact'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.type_symbol'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc'], 9: ['_model_site.label']} 236s Adding _model_site.symop, found pre-existing names: ['_model_site.label'] 236s _model_site.label: is_value False provide_value False value ['o1', 'c7', 'o2', 'c1', 'c2', 'c6', 'o3', 'c3', 'c5', 'c4', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 236s _model_site.symop: is_value False provide_value True value ['1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555'] 236s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell', '_atom_type.radius_bond', '_atom_type.radius_contact'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.type_symbol'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc'], 9: ['_model_site.label', '_model_site.symop']} 236s Adding _model_site.fract_xyz, found pre-existing names: ['_model_site.symop', '_model_site.label'] 236s _model_site.symop: is_value False provide_value False value ['1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555'] 236s _model_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4549, 0.6092, 0.2873], [0.4009, 0.5162, 0.229], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.4797, 0.7975, 0.5487], [0.2501, 0.5707, 0.6014], [0.2789, 0.7488, 0.8378], [0.4445, 0.8778, 0.7425], [0.3417, 0.8529, 0.8859], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 236s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell', '_atom_type.radius_bond', '_atom_type.radius_contact'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.type_symbol'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc'], 9: ['_model_site.label', '_model_site.symop', '_model_site.fract_xyz']} 236s Adding _model_site.Cartn_xyz, found pre-existing names: ['_model_site.symop', '_model_site.label', '_model_site.fract_xyz'] 236s _model_site.symop: is_value False provide_value False value ['1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555'] 236s _model_site.Cartn_xyz: is_value False provide_value True value [[6.34108961983006, 7.145254000000001, 0.6974519153031418], [5.239894038257392, 6.829132000000001, 1.3373207997663927], [4.617879797620111, 5.786602000000001, 1.0595297345050492], [4.803332191587893, 7.768530000000001, 2.367521003962598], [3.6226570126004614, 7.515184000000001, 3.1084216300868994], [5.525559837661181, 8.939975000000002, 2.619254829738269], [2.8808474367293333, 6.397547000000001, 2.916996552256705], [3.2125883650692164, 8.394048000000002, 4.075260587062754], [5.120098703023546, 9.840138000000001, 3.578646787197542], [3.935967889365907, 9.561009000000002, 4.30139366295928], [4.617879797620111, 5.786602000000001, 1.0595297345050492], [2.8808474367293333, 6.397547000000001, 2.916996552256705], [4.803332191587893, 7.768530000000001, 2.367521003962598], [3.6226570126004614, 7.515184000000001, 3.1084216300868994], [3.2125883650692164, 8.394048000000002, 4.075260587062754], [3.935967889365907, 9.561009000000002, 4.30139366295928], [5.120098703023546, 9.840138000000001, 3.578646787197542], [5.525559837661181, 8.939975000000002, 2.619254829738269], [5.239894038257392, 6.829132000000001, 1.3373207997663927]] 236s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell', '_atom_type.radius_bond', '_atom_type.radius_contact'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.type_symbol'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc'], 9: ['_model_site.label', '_model_site.symop', '_model_site.fract_xyz', '_model_site.cartn_xyz']} 236s Adding _model_site.radius_bond, found pre-existing names: ['_model_site.symop', '_model_site.cartn_xyz', '_model_site.label', '_model_site.fract_xyz'] 236s _model_site.symop: is_value False provide_value False value ['1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555'] 236s _model_site.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.74, 0.77, 0.77, 0.77, 0.74, 0.77, 0.77, 0.77, 0.74, 0.74, 0.77, 0.77, 0.77, 0.77, 0.77, 0.77, 0.77] 236s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell', '_atom_type.radius_bond', '_atom_type.radius_contact'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.type_symbol'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc'], 9: ['_model_site.label', '_model_site.symop', '_model_site.fract_xyz', '_model_site.cartn_xyz', '_model_site.radius_bond']} 236s Adding _model_site.radius_contact, found pre-existing names: ['_model_site.symop', '_model_site.cartn_xyz', '_model_site.label', '_model_site.radius_bond', '_model_site.fract_xyz'] 236s _model_site.symop: is_value False provide_value False value ['1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555'] 236s _model_site.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.99, 2.02, 2.02, 2.02, 1.99, 2.02, 2.02, 2.02, 1.99, 1.99, 2.02, 2.02, 2.02, 2.02, 2.02, 2.02, 2.02] 236s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell', '_atom_type.radius_bond', '_atom_type.radius_contact'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.type_symbol'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc'], 9: ['_model_site.label', '_model_site.symop', '_model_site.fract_xyz', '_model_site.cartn_xyz', '_model_site.radius_bond', '_model_site.radius_contact']} 236s Adding _model_site.index, found pre-existing names: ['_model_site.symop', '_model_site.radius_contact', '_model_site.cartn_xyz', '_model_site.label', '_model_site.radius_bond', '_model_site.fract_xyz'] 236s _model_site.symop: is_value False provide_value False value ['1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555'] 236s _model_site.index: is_value True provide_value True value [1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19] 236s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell', '_atom_type.radius_bond', '_atom_type.radius_contact'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.type_symbol'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc'], 9: ['_model_site.label', '_model_site.symop', '_model_site.fract_xyz', '_model_site.cartn_xyz', '_model_site.radius_bond', '_model_site.radius_contact', '_model_site.index']} 236s Adding _model_site.mole_index, found pre-existing names: ['_model_site.index', '_model_site.symop', '_model_site.radius_contact', '_model_site.cartn_xyz', '_model_site.label', '_model_site.radius_bond', '_model_site.fract_xyz'] 236s _model_site.index: is_value True provide_value False value [1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19] 236s Turning [1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19] into string 236s _model_site.mole_index: is_value True provide_value True value [1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10] 236s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell', '_atom_type.radius_bond', '_atom_type.radius_contact'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.type_symbol'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc'], 9: ['_model_site.label', '_model_site.symop', '_model_site.fract_xyz', '_model_site.cartn_xyz', '_model_site.radius_bond', '_model_site.radius_contact', '_model_site.index', '_model_site.mole_index']} 236s Fixing item order for [] 236s Set model_site to derived value {'_model_site.label': ['o1', 'c7', 'o2', 'c1', 'c2', 'c6', 'o3', 'c3', 'c5', 'c4', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'], '_model_site.symop': ['1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555'], '_model_site.fract_xyz': [array([0.5505, 0.6374, 0.1605]), array([0.4549, 0.6092, 0.2873]), array([0.4009, 0.5162, 0.229 ]), array([0.417 , 0.693 , 0.4954]), array([0.3145, 0.6704, 0.6425]), array([0.4797, 0.7975, 0.5487]), array([0.2501, 0.5707, 0.6014]), array([0.2789, 0.7488, 0.8378]), array([0.4445, 0.8778, 0.7425]), array([0.3417, 0.8529, 0.8859]), array([0.4009, 0.5162, 0.229 ]), array([0.2501, 0.5707, 0.6014]), array([0.417 , 0.693 , 0.4954]), array([0.3145, 0.6704, 0.6425]), array([0.2789, 0.7488, 0.8378]), array([0.3417, 0.8529, 0.8859]), array([0.4445, 0.8778, 0.7425]), array([0.4797, 0.7975, 0.5487]), array([0.4549, 0.6092, 0.2873])], '_model_site.Cartn_xyz': [array([6.34108962, 7.145254 , 0.69745192]), array([5.23989404, 6.829132 , 1.3373208 ]), array([4.6178798 , 5.786602 , 1.05952973]), array([4.80333219, 7.76853 , 2.367521 ]), array([3.62265701, 7.515184 , 3.10842163]), array([5.52555984, 8.939975 , 2.61925483]), array([2.88084744, 6.397547 , 2.91699655]), array([3.21258837, 8.394048 , 4.07526059]), array([5.1200987 , 9.840138 , 3.57864679]), array([3.93596789, 9.561009 , 4.30139366]), array([4.6178798 , 5.786602 , 1.05952973]), array([2.88084744, 6.397547 , 2.91699655]), array([4.80333219, 7.76853 , 2.367521 ]), array([3.62265701, 7.515184 , 3.10842163]), array([3.21258837, 8.394048 , 4.07526059]), array([3.93596789, 9.561009 , 4.30139366]), array([5.1200987 , 9.840138 , 3.57864679]), array([5.52555984, 8.939975 , 2.61925483]), array([5.23989404, 6.829132 , 1.3373208 ])], '_model_site.radius_bond': [0.74, 0.77, 0.74, 0.77, 0.77, 0.77, 0.74, 0.77, 0.77, 0.77, 0.74, 0.74, 0.77, 0.77, 0.77, 0.77, 0.77, 0.77, 0.77], '_model_site.radius_contact': [1.99, 2.02, 1.99, 2.02, 2.02, 2.02, 1.99, 2.02, 2.02, 2.02, 1.99, 1.99, 2.02, 2.02, 2.02, 2.02, 2.02, 2.02, 2.02], '_model_site.index': [1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19], '_model_site.mole_index': [1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10]} 236s **Updated block: 236s _chemical_formula.sum: is_value False provide_value False value 'C7 H6 O3' 236s _chemical_formula.weight: is_value False provide_value False value '132.07' 236s _space_group.crystal_system: is_value False provide_value False value 'monoclinic' 236s _space_group.name_h-m_full: is_value False provide_value False value 'P_1_21/a_1' 236s _space_group.name_hall: is_value False provide_value False value '-p_2yab' 236s _space_group_symop.operation_xyz: is_value False provide_value False value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 236s _space_group_symop.seitz_matrix: is_value False provide_value False value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 236s _space_group_symop.r: is_value False provide_value False value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 236s _space_group_symop.t: is_value False provide_value False value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 236s _cell.length_a: is_value False provide_value False value '11.520(12)' 236s _cell.length_b: is_value False provide_value False value '11.210(11)' 236s _cell.length_c: is_value False provide_value False value '4.920(5)' 236s _cell.angle_alpha: is_value False provide_value False value '90.00000' 236s _cell.angle_beta: is_value False provide_value False value '90.8331(5)' 236s _cell.angle_gamma: is_value False provide_value False value '90.00000' 236s _cell.volume: is_value False provide_value False value '635.3' 236s _cell.formula_units_z: is_value False provide_value False value '4' 236s _exptl_crystal.density_diffrn: is_value False provide_value False value '1.444' 236s _exptl_crystal.density_meas: is_value False provide_value False value '1.234' 236s _diffrn_radiation.type: is_value False provide_value False value 'Cu K\\a' 236s _diffrn_radiation_wavelength.id: is_value False provide_value False value ['lambda1'] 236s _diffrn_radiation_wavelength.value: is_value False provide_value False value ['1.5418'] 236s _atom_type.symbol: is_value False provide_value False value ['O', 'C', 'H'] 236s _atom_type.oxidation_number: is_value False provide_value False value ['0', '0', '0'] 236s _atom_type.atomic_mass: is_value False provide_value False value ['15.999', '12.011', '1.008'] 236s _atom_type.number_in_cell: is_value False provide_value False value ['12', '28', '24'] 236s _atom_type.radius_bond: is_value True provide_value False value [0.74, 0.77, 0.37] 236s Turning [0.74, 0.77, 0.37] into string 236s _atom_type.radius_contact: is_value True provide_value False value [1.99, 2.02, 1.62] 236s Turning [1.99, 2.02, 1.62] into string 236s _atom_type_scat.symbol: is_value False provide_value False value ['O', 'C', 'H'] 236s _atom_type_scat.dispersion_real: is_value False provide_value False value ['.047', '.017', '0'] 236s _atom_type_scat.dispersion_imag: is_value False provide_value False value ['.032', '.009', '0'] 236s _atom_type_scat.source: is_value False provide_value False value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 236s _atom_site.label: is_value False provide_value False value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 236s _atom_site.fract_x: is_value False provide_value False value ['.5505(5)', '.4009(5)', '.2501(5)', '.4170(7)', '.3145(7)', '.2789(8)', '.3417(9)', '.4445(9)', '.4797(8)', '.4549(7)'] 236s _atom_site.fract_y: is_value False provide_value False value ['.6374(5)', '.5162(5)', '.5707(5)', '.6930(8)', '.6704(8)', '.7488(8)', '.8529(8)', '.8778(9)', '.7975(8)', '.6092(7)'] 236s _atom_site.fract_z: is_value False provide_value False value ['.1605(11)', '.2290(11)', '.6014(13)', '.4954(15)', '.6425(16)', '.8378(17)', '.8859(18)', '.7425(18)', '.5487(17)', '.2873(16)'] 236s _atom_site.u_iso_or_equiv: is_value False provide_value False value ['.035(3)', '.033(3)', '.043(4)', '.029(4)', '.031(5)', '.040(5)', '.045(6)', '.045(6)', '.038(5)', '.029(4)'] 236s _atom_site.adp_type: is_value False provide_value False value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'] 236s _atom_site.occupancy: is_value False provide_value False value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 236s _atom_site.fract_xyz: is_value False provide_value False value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 236s _atom_site.type_symbol: is_value False provide_value False value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 236s _atom_site_aniso.label: is_value False provide_value False value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 236s _atom_site_aniso.u_11: is_value False provide_value False value ['.029(3)', '.029(3)', '.033(3)', '.028(4)', '.027(4)', '.044(5)', '.057(6)', '.057(6)', '.044(5)', '.029(4)'] 236s _atom_site_aniso.u_22: is_value False provide_value False value ['.033(3)', '.031(3)', '.033(4)', '.036(5)', '.032(5)', '.041(5)', '.034(6)', '.042(5)', '.026(5)', '.028(4)'] 236s _atom_site_aniso.u_33: is_value False provide_value False value ['.043(3)', '.040(3)', '.064(4)', '.023(4)', '.035(5)', '.035(5)', '.045(6)', '.035(5)', '.044(6)', '.031(5)'] 236s _atom_site_aniso.u_12: is_value False provide_value False value ['-.008(3)', '-.008(3)', '-.003(3)', '.000(4)', '.003(4)', '.011(5)', '.014(5)', '.011(5)', '.003(4)', '.005(4)'] 236s _atom_site_aniso.u_13: is_value False provide_value False value ['.017(2)', '.015(2)', '.018(3)', '.005(3)', '.003(3)', '.003(4)', '-.006(4)', '-.002(4)', '-.002(4)', '.006(3)'] 236s _atom_site_aniso.u_23: is_value False provide_value False value ['-.007(2)', '-.010(2)', '-.007(3)', '-.004(3)', '-.007(3)', '-.010(4)', '-.010(4)', '-.010(4)', '-.005(4)', '-.002(3)'] 236s _refln.index_h: is_value False provide_value False value ['0', '0', '1'] 236s _refln.index_k: is_value False provide_value False value ['0', '1', '1'] 236s _refln.index_l: is_value False provide_value False value ['3', '1', '1'] 236s _refln.f_meas: is_value False provide_value False value ['26.557', '33.109', '9.008'] 236s _refln.f_calc: is_value False provide_value False value ['23.993', '32.058', '6.604'] 236s _cell.reciprocal_angle_gamma: is_value True provide_value False value 90.00000000000001 236s Turning 90.00000000000001 into string 236s _atom_sites_cartn_transform.mat_11: is_value True provide_value False value 11.518782234023725 236s Turning 11.518782234023725 into string 236s _atom_sites_cartn_transform.mat_12: is_value True provide_value False value 0.0 236s Turning 0.0 into string 236s _atom_sites_cartn_transform.mat_13: is_value True provide_value False value 0.0 236s Turning 0.0 into string 236s _atom_sites_cartn_transform.mat_21: is_value True provide_value False value 1.8523614607226397e-15 236s Turning 1.8523614607226397e-15 into string 236s _atom_sites_cartn_transform.mat_22: is_value True provide_value False value 11.21 236s Turning 11.21 into string 236s _atom_sites_cartn_transform.mat_23: is_value True provide_value False value 0.0 236s Turning 0.0 into string 236s _atom_sites_cartn_transform.mat_31: is_value True provide_value False value -0.1674987914566007 236s Turning -0.1674987914566007 into string 236s _atom_sites_cartn_transform.mat_32: is_value True provide_value False value 6.864145309220915e-16 236s Turning 6.864145309220915e-16 into string 236s _atom_sites_cartn_transform.mat_33: is_value True provide_value False value 4.92 236s Turning 4.92 into string 236s _atom_sites_cartn_transform.matrix: is_value False provide_value False value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 236s _geom.bond_distance_min: is_value True provide_value False value 0.2 236s Turning 0.2 into string 236s _geom.bond_distance_incr: is_value True provide_value False value 0.2 236s Turning 0.2 into string 236s _model_site.label: is_value False provide_value False value ['o1', 'c7', 'o2', 'c1', 'c2', 'c6', 'o3', 'c3', 'c5', 'c4', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 236s _model_site.symop: is_value False provide_value False value ['1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555'] 236s _model_site.fract_xyz: is_value False provide_value False value [[0.5505, 0.6374, 0.1605], [0.4549, 0.6092, 0.2873], [0.4009, 0.5162, 0.229], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.4797, 0.7975, 0.5487], [0.2501, 0.5707, 0.6014], [0.2789, 0.7488, 0.8378], [0.4445, 0.8778, 0.7425], [0.3417, 0.8529, 0.8859], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 236s _model_site.cartn_xyz: is_value False provide_value False value [[6.34108961983006, 7.145254000000001, 0.6974519153031418], [5.239894038257392, 6.829132000000001, 1.3373207997663927], [4.617879797620111, 5.786602000000001, 1.0595297345050492], [4.803332191587893, 7.768530000000001, 2.367521003962598], [3.6226570126004614, 7.515184000000001, 3.1084216300868994], [5.525559837661181, 8.939975000000002, 2.619254829738269], [2.8808474367293333, 6.397547000000001, 2.916996552256705], [3.2125883650692164, 8.394048000000002, 4.075260587062754], [5.120098703023546, 9.840138000000001, 3.578646787197542], [3.935967889365907, 9.561009000000002, 4.30139366295928], [4.617879797620111, 5.786602000000001, 1.0595297345050492], [2.8808474367293333, 6.397547000000001, 2.916996552256705], [4.803332191587893, 7.768530000000001, 2.367521003962598], [3.6226570126004614, 7.515184000000001, 3.1084216300868994], [3.2125883650692164, 8.394048000000002, 4.075260587062754], [3.935967889365907, 9.561009000000002, 4.30139366295928], [5.120098703023546, 9.840138000000001, 3.578646787197542], [5.525559837661181, 8.939975000000002, 2.619254829738269], [5.239894038257392, 6.829132000000001, 1.3373207997663927]] 236s _model_site.radius_bond: is_value True provide_value False value [0.74, 0.77, 0.74, 0.77, 0.77, 0.77, 0.74, 0.77, 0.77, 0.77, 0.74, 0.74, 0.77, 0.77, 0.77, 0.77, 0.77, 0.77, 0.77] 236s Turning [0.74, 0.77, 0.74, 0.77, 0.77, 0.77, 0.74, 0.77, 0.77, 0.77, 0.74, 0.74, 0.77, 0.77, 0.77, 0.77, 0.77, 0.77, 0.77] into string 236s _model_site.radius_contact: is_value True provide_value False value [1.99, 2.02, 1.99, 2.02, 2.02, 2.02, 1.99, 2.02, 2.02, 2.02, 1.99, 1.99, 2.02, 2.02, 2.02, 2.02, 2.02, 2.02, 2.02] 236s Turning [1.99, 2.02, 1.99, 2.02, 2.02, 2.02, 1.99, 2.02, 2.02, 2.02, 1.99, 1.99, 2.02, 2.02, 2.02, 2.02, 2.02, 2.02, 2.02] into string 236s _model_site.index: is_value True provide_value False value [1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19] 236s Turning [1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19] into string 236s _model_site.mole_index: is_value True provide_value False value [1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10] 236s Turning [1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10] into string 236s . 236s _chemical_formula.sum 'C7 H6 O3' 236s _chemical_formula.weight 132.07 236s _space_group.crystal_system monoclinic 236s _space_group.name_H-M_full P_1_21/a_1 236s _space_group.name_Hall -p_2yab 236s loop_ 236s _space_group_symop.operation_xyz 236s _space_group_symop.seitz_matrix 236s _space_group_symop.r 236s _space_group_symop.t 236s '+x,+y,+z' [[1.0 0.0 0.0 0.0] 236s [0.0 1.0 0.0 0.0] 236s [0.0 0.0 1.0 0.0] 236s [0.0 0.0 0.0 1.0]] [[1.0 0.0 0.0] 236s [0.0 1.0 0.0] 236s [0.0 0.0 1.0]] [0.0 0.0 0.0] 236s '1/2-x,1/2+y,-z' [[-1.0 0.0 0.0 0.5] 236s [0.0 1.0 0.0 0.5] 236s [0.0 0.0 -1.0 0.0] 236s [0.0 0.0 0.0 1.0]] [[-1.0 0.0 0.0] 236s [0.0 1.0 0.0] 236s [0.0 0.0 -1.0]] [0.5 0.5 0.0] 236s '-x,-y,-z' [[-1.0 0.0 0.0 0.0] 236s [0.0 -1.0 0.0 0.0] 236s [0.0 0.0 -1.0 0.0] 236s [0.0 0.0 0.0 1.0]] [[-1.0 0.0 0.0] 236s [0.0 -1.0 0.0] 236s [0.0 0.0 -1.0]] [0.0 0.0 0.0] 236s '1/2+x,1/2-y,+z' [[1.0 0.0 0.0 0.5] 236s [0.0 -1.0 0.0 0.5] 236s [0.0 0.0 1.0 0.0] 236s [0.0 0.0 0.0 1.0]] [[1.0 0.0 0.0] 236s [0.0 -1.0 0.0] 236s [0.0 0.0 1.0]] [0.5 0.5 0.0] 236s _cell.length_a 11.520(12) 236s _cell.length_b 11.210(11) 236s _cell.length_c 4.920(5) 236s _cell.angle_alpha 90.00000 236s _cell.angle_beta 90.8331(5) 236s _cell.angle_gamma 90.00000 236s _cell.volume 635.3 236s _cell.formula_units_Z 4 236s _exptl_crystal.density_diffrn 1.444 236s _exptl_crystal.density_meas 1.234 236s _diffrn_radiation.type 'Cu K\a' 236s loop_ 236s _diffrn_radiation_wavelength.id 236s _diffrn_radiation_wavelength.value 236s lambda1 1.5418 236s loop_ 236s _atom_type.symbol 236s _atom_type.oxidation_number 236s _atom_type.atomic_mass 236s _atom_type.number_in_cell 236s _atom_type.radius_bond 236s _atom_type.radius_contact 236s O 0 15.999 12 0.74 1.99 236s C 0 12.011 28 0.77 2.02 236s H 0 1.008 24 0.37 1.62 236s loop_ 236s _atom_type_scat.symbol 236s _atom_type_scat.dispersion_real 236s _atom_type_scat.dispersion_imag 236s _atom_type_scat.source 236s O .047 .032 'Int Tables Vol IV Tables 2.2B and 2.3.1' 236s C .017 .009 'Int Tables Vol IV Tables 2.2B and 2.3.1' 236s H 0 0 'Int Tables Vol IV Tables 2.2B and 2.3.1' 236s loop_ 236s _atom_site.label 236s _atom_site.fract_x 236s _atom_site.fract_y 236s _atom_site.fract_z 236s _atom_site.U_iso_or_equiv 236s _atom_site.adp_type 236s _atom_site.occupancy 236s _atom_site.fract_xyz 236s _atom_site.type_symbol 236s o1 .5505(5) .6374(5) .1605(11) .035(3) Uani 1.00000 236s [0.5505 0.6374 0.1605] o 236s o2 .4009(5) .5162(5) .2290(11) .033(3) Uiso 1.00000 [0.4009 0.5162 0.229] o 236s o3 .2501(5) .5707(5) .6014(13) .043(4) Uani 1.00000 [0.2501 0.5707 0.6014] o 236s c1 .4170(7) .6930(8) .4954(15) .029(4) Uani 1.00000 [0.417 0.693 0.4954] c 236s c2 .3145(7) .6704(8) .6425(16) .031(5) Uani 1.00000 [0.3145 0.6704 0.6425] c 236s c3 .2789(8) .7488(8) .8378(17) .040(5) Uani 1.00000 [0.2789 0.7488 0.8378] c 236s c4 .3417(9) .8529(8) .8859(18) .045(6) Uani 1.00000 [0.3417 0.8529 0.8859] c 236s c5 .4445(9) .8778(9) .7425(18) .045(6) Uani 1.00000 [0.4445 0.8778 0.7425] c 236s c6 .4797(8) .7975(8) .5487(17) .038(5) Uani 1.00000 [0.4797 0.7975 0.5487] c 236s c7 .4549(7) .6092(7) .2873(16) .029(4) Uani 1.00000 [0.4549 0.6092 0.2873] c 236s loop_ 236s _atom_site_aniso.label 236s _atom_site_aniso.U_11 236s _atom_site_aniso.U_22 236s _atom_site_aniso.U_33 236s _atom_site_aniso.U_12 236s _atom_site_aniso.U_13 236s _atom_site_aniso.U_23 236s o1 .029(3) .033(3) .043(3) -.008(3) .017(2) -.007(2) 236s o2 .029(3) .031(3) .040(3) -.008(3) .015(2) -.010(2) 236s o3 .033(3) .033(4) .064(4) -.003(3) .018(3) -.007(3) 236s c1 .028(4) .036(5) .023(4) .000(4) .005(3) -.004(3) 236s c2 .027(4) .032(5) .035(5) .003(4) .003(3) -.007(3) 236s c3 .044(5) .041(5) .035(5) .011(5) .003(4) -.010(4) 236s c4 .057(6) .034(6) .045(6) .014(5) -.006(4) -.010(4) 236s c5 .057(6) .042(5) .035(5) .011(5) -.002(4) -.010(4) 236s c6 .044(5) .026(5) .044(6) .003(4) -.002(4) -.005(4) 236s c7 .029(4) .028(4) .031(5) .005(4) .006(3) -.002(3) 236s loop_ 236s _refln.index_h 236s _refln.index_k 236s _refln.index_l 236s _refln.F_meas 236s _refln.F_calc 236s 0 0 3 26.557 23.993 236s 0 1 1 33.109 32.058 236s 1 1 1 9.008 6.604 236s _cell.reciprocal_angle_gamma 90.00000000000001 236s _atom_sites_cartn_transform.mat_11 11.518782234023725 236s _atom_sites_cartn_transform.mat_12 0.0 236s _atom_sites_cartn_transform.mat_13 0.0 236s _atom_sites_cartn_transform.mat_21 1.8523614607226397e-15 236s _atom_sites_cartn_transform.mat_22 11.21 236s _atom_sites_cartn_transform.mat_23 0.0 236s _atom_sites_cartn_transform.mat_31 -0.1674987914566007 236s _atom_sites_cartn_transform.mat_32 6.864145309220915e-16 236s _atom_sites_cartn_transform.mat_33 4.92 236s _atom_sites_cartn_transform.matrix [[11.518782234023725 0.0 0.0] 236s [1.8523614607226397e-15 11.21 0.0] 236s [-0.1674987914566007 6.864145309220915e-16 236s 4.92]] 236s _geom.bond_distance_min 0.2 236s _geom.bond_distance_incr 0.2 236s loop_ 236s _model_site.label 236s _model_site.symop 236s _model_site.fract_xyz 236s _model_site.Cartn_xyz 236s _model_site.radius_bond 236s _model_site.radius_contact 236s _model_site.index 236s _model_site.mole_index 236s o1 1_555 [0.5505 0.6374 0.1605] [6.34108961983006 236s 7.145254000000001 236s 0.6974519153031418] 0.74 1.99 236s 1 1 236s c7 1_555 [0.4549 0.6092 0.2873] [5.239894038257392 6.829132000000001 236s 1.3373207997663927] 0.77 2.02 2 1 236s o2 1_555 [0.4009 0.5162 0.229] [4.617879797620111 5.786602000000001 236s 1.0595297345050492] 0.74 1.99 3 1 236s c1 1_555 [0.417 0.693 0.4954] [4.803332191587893 7.768530000000001 236s 2.367521003962598] 0.77 2.02 4 1 236s c2 1_555 [0.3145 0.6704 0.6425] [3.6226570126004614 7.515184000000001 236s 3.1084216300868994] 0.77 2.02 5 1 236s c6 1_555 [0.4797 0.7975 0.5487] [5.525559837661181 8.939975000000002 236s 2.619254829738269] 0.77 2.02 6 1 236s o3 1_555 [0.2501 0.5707 0.6014] [2.8808474367293333 6.397547000000001 236s 2.916996552256705] 0.74 1.99 7 1 236s c3 1_555 [0.2789 0.7488 0.8378] [3.2125883650692164 8.394048000000002 236s 4.075260587062754] 0.77 2.02 8 1 236s c5 1_555 [0.4445 0.8778 0.7425] [5.120098703023546 9.840138000000001 236s 3.578646787197542] 0.77 2.02 9 1 236s c4 1_555 [0.3417 0.8529 0.8859] [3.935967889365907 9.561009000000002 236s 4.30139366295928] 0.77 2.02 10 1 236s o2 1_555 [0.4009 0.5162 0.229] [4.617879797620111 5.786602000000001 236s 1.0595297345050492] 0.74 1.99 11 2 236s o3 1_555 [0.2501 0.5707 0.6014] [2.8808474367293333 6.397547000000001 236s 2.916996552256705] 0.74 1.99 12 3 236s c1 1_555 [0.417 0.693 0.4954] [4.803332191587893 7.768530000000001 236s 2.367521003962598] 0.77 2.02 13 4 236s c2 1_555 [0.3145 0.6704 0.6425] [3.6226570126004614 7.515184000000001 236s 3.1084216300868994] 0.77 2.02 14 5 236s c3 1_555 [0.2789 0.7488 0.8378] [3.2125883650692164 8.394048000000002 236s 4.075260587062754] 0.77 2.02 15 6 236s c4 1_555 [0.3417 0.8529 0.8859] [3.935967889365907 9.561009000000002 236s 4.30139366295928] 0.77 2.02 16 7 236s c5 1_555 [0.4445 0.8778 0.7425] [5.120098703023546 9.840138000000001 236s 3.578646787197542] 0.77 2.02 17 8 236s c6 1_555 [0.4797 0.7975 0.5487] [5.525559837661181 8.939975000000002 236s 2.619254829738269] 0.77 2.02 18 9 236s c7 1_555 [0.4549 0.6092 0.2873] [5.239894038257392 6.829132000000001 238s 1.3373207997663927] 0.77 2.02 19 10 238s CIF_CORE3.0.06 is a DDLm dictionary 238s Import mode All applied to following frames 238s ['_diffrn_refln.counts_bg_1', '_atom_site_aniso.u_33', '_geom_hbond.atom_site_label_d', '_diffrn_orient_matrix.ub_22', '_atom_site.label_component_6', '_diffrn_standard_refln.index_k', '_atom_site_aniso.b_13', '_atom_type.element_symbol', '_geom_contact.atom_site_label_2', '_diffrn_orient_refln.angle_omega', '_reflns.limit_h_min', '_reflns.limit_l_min', '_exptl_crystal_face.diffr_kappa', '_atom_type_scat.hi_ang_fox_c2', '_diffrn_orient_matrix.ub_31', '_atom_site.cartn_x_su', '_geom_torsion.site_symmetry_4', '_atom_site_aniso.u_33_su', '_atom_type_scat.cromer_mann_b2', '_diffrn_orient_refln.angle_kappa', '_diffrn_refln.counts_total', '_atom_site_aniso.b_23_su', '_cell_measurement_refln.index_k', '_diffrn_reflns_transf_matrix.12', '_diffrn_orient_refln.angle_chi', '_atom_site.cartn_y_su', '_cell.length_a', '_diffrn_refln.index_k', '_atom_site_aniso.u_23_su', '_diffrn_orient_matrix.ub_32', '_diffrn_refln.angle_psi', '_atom_site.label_component_4', '_cell_measurement_refln.index_h', '_atom_site_aniso.b_22', '_cell.angle_gamma_su', '_cell_measurement_refln.index_l', '_geom_torsion.atom_site_label_2', '_exptl_crystal_face.diffr_chi', '_geom_angle.site_symmetry_3', '_diffrn_refln.index_h', '_exptl_crystal_face.diffr_psi', '_geom_angle.site_symmetry_1', '_atom_sites_cartn_transform.vec_2', '_cell.angle_beta', '_atom_sites_fract_transform.mat_22', '_atom_site_aniso.b_11_su', '_atom_sites_fract_transform.mat_13', '_reflns.limit_k_min', '_diffrn_reflns_transf_matrix.13', '_geom_bond.atom_site_label_1', '_diffrn_refln.counts_bg_2', '_diffrn_reflns.limit_l_min', '_atom_site_aniso.u_11', '_atom_sites_cartn_transform.mat_11', '_diffrn_orient_matrix.ub_13', '_diffrn_reflns.limit_l_max', '_atom_sites_fract_transform.mat_11', '_display_colour.blue', '_refln.index_l', '_diffrn_orient_refln.angle_psi', '_atom_sites_fract_transform.mat_23', '_atom_type.atomic_mass', '_atom_sites_fract_transform.mat_31', '_geom_angle.atom_site_label_3', '_atom_site_aniso.b_33', '_atom_site_aniso.b_11', '_diffrn_reflns_transf_matrix.11', '_geom_bond.site_symmetry_1', '_atom_site.fract_y_su', '_geom_torsion.atom_site_label_4', '_reflns.limit_l_max', '_atom_site.fract_z_su', '_diffrn_refln.counts_peak', '_space_group.name_h-m_ref', '_atom_site.label_component_2', '_cell.angle_beta_su', '_atom_site_aniso.u_23', '_geom_torsion.site_symmetry_2', '_diffrn_orient_refln.index_l', '_atom_sites_cartn_transform.mat_33', '_geom_torsion.atom_site_label_3', '_atom_site.label_component_1', '_atom_sites_cartn_transform.mat_31', '_geom_angle.atom_site_label_1', '_diffrn_orient_refln.index_k', '_atom_sites_fract_transform.mat_33', '_atom_site_aniso.u_11_su', '_atom_sites_cartn_transform.mat_23', '_cell.length_b_su', '_exptl_crystal_appearance.hue', '_atom_site.label_component_3', '_geom_bond.atom_site_label_2', '_atom_site.fract_z', '_cell.angle_alpha_su', '_diffrn_orient_matrix.ub_11', '_atom_sites_fract_transform.vec_3', '_display_colour.red', '_diffrn_reflns_transf_matrix.31', '_atom_site.fract_y', '_atom_site_aniso.b_13_su', '_geom_torsion.site_symmetry_3', '_diffrn_reflns.limit_h_min', '_diffrn_standard_refln.index_h', '_cell.angle_gamma', '_atom_site_aniso.u_13_su', '_atom_type_scat.hi_ang_fox_c1', '_diffrn_reflns_transf_matrix.22', '_atom_site.label', '_atom_type.electron_count', '_atom_type_scat.cromer_mann_c', '_diffrn_orient_refln.index_h', '_model_site.symop', '_atom_site_aniso.u_22', '_geom_angle.site_symmetry_2', '_atom_site.fract_x', '_atom_type.atomic_number', '_diffrn_orient_matrix.ub_23', '_atom_site.cartn_z', '_atom_sites_fract_transform.mat_12', '_diffrn_orient_matrix.ub_12', '_atom_type_scat.cromer_mann_b1', '_geom_hbond.site_symmetry_h', '_atom_type.display_colour', '_atom_site_aniso.b_12_su', '_diffrn_refln.angle_phi', '_diffrn_refln.angle_theta', '_reflns.limit_h_max', '_geom_torsion.atom_site_label_1', '_atom_type_scat.hi_ang_fox_c0', '_diffrn_source.target', '_geom_torsion.site_symmetry_1', '_geom_hbond.atom_site_label_h', '_diffrn_reflns_transf_matrix.23', '_atom_type_scat.dispersion_imag_mo', '_diffrn_orient_matrix.ub_33', '_atom_site_aniso.b_23', '_exptl_crystal_face.index_h', '_refln.index_k', '_diffrn_refln.counts_net', '_diffrn_orient_matrix.ub_21', '_atom_site.cartn_x', '_atom_sites_cartn_transform.vec_1', '_cell.angle_alpha', '_atom_type_scat.cromer_mann_b4', '_atom_site.fract_x_su', '_geom_hbond.site_symmetry_d', '_atom_sites_cartn_transform.mat_12', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.cromer_mann_a3', '_cell.length_c', '_reflns.limit_k_max', '_exptl_crystal_face.index_k', '_diffrn_reflns_transf_matrix.21', '_diffrn_refln.angle_kappa', '_atom_site_aniso.b_22_su', '_diffrn_orient_refln.angle_theta', '_cell.length_a_su', '_atom_site_aniso.u_12_su', '_atom_type_scat.cromer_mann_a2', '_geom_contact.site_symmetry_1', '_atom_sites_cartn_transform.vec_3', '_atom_type.radius_bond', '_atom_sites_cartn_transform.mat_22', '_atom_site.cartn_y', '_atom_sites_cartn_transform.mat_21', '_atom_type_scat.dispersion_real_cu', '_atom_sites_fract_transform.mat_32', '_geom_contact.atom_site_label_1', '_geom_hbond.site_symmetry_a', '_atom_site_aniso.b_33_su', '_diffrn_refln.angle_chi', '_atom_sites_cartn_transform.mat_32', '_atom_sites_fract_transform.vec_1', '_cell.length_b', '_atom_site.cartn_z_su', '_atom_type_scat.cromer_mann_b3', '_atom_site_aniso.u_13', '_diffrn_refln.index_l', '_diffrn_reflns_transf_matrix.32', '_atom_site_aniso.b_12', '_atom_sites_fract_transform.vec_2', '_atom_type_scat.hi_ang_fox_c3', '_diffrn_orient_refln.angle_phi', '_geom_contact.site_symmetry_2', '_atom_type_scat.cromer_mann_a1', '_diffrn_reflns.limit_k_min', '_display_colour.green', '_refln.index_h', '_atom_type_scat.dispersion_real_mo', '_diffrn_reflns.limit_h_max', '_geom_hbond.atom_site_label_a', '_diffrn_standard_refln.index_l', '_diffrn_refln.angle_omega', '_exptl_crystal_face.diffr_phi', '_atom_sites_cartn_transform.mat_13', '_exptl_crystal_face.index_l', '_model_site.display_colour', '_atom_site_aniso.u_22_su', '_cell.length_c_su', '_diffrn_reflns.limit_k_max', '_space_group.name_schoenflies', '_atom_type_scat.cromer_mann_a4', '_atom_site.label_component_0', '_atom_site.label_component_5', '_atom_site_aniso.u_12', '_geom_bond.site_symmetry_2', '_display_colour.hue', '_diffrn_reflns_transf_matrix.33', '_atom_sites_fract_transform.mat_21'] 238s TEMPL_ATTR1.4.08 is a DDLm dictionary 238s Import mode All applied to following frames 238s [] 238s Loopable cats:[] 238s Expansion list:{} 238s Expansion cat/obj values: {} 238s Keys for categories{} 238s Added file:///tmp/autopkgtest.Sdh1QQ/build.422/src/dictionaries/templ_attr.cif to cached dictionaries 238s COM_VAL1.4.05 is a DDLm dictionary 238s Import mode All applied to following frames 238s [] 238s Loopable cats:[] 238s Expansion list:{} 238s Expansion cat/obj values: {} 238s Keys for categories{} 238s Added file:///tmp/autopkgtest.Sdh1QQ/build.422/src/dictionaries/templ_enum.cif to cached dictionaries 238s Loopable cats:['diffrn_standard_refln', 'diffrn_radiation_wavelength', 'geom_hbond', 'diffrn_orient_refln', 'atom_site_aniso', 'space_group_wyckoff', 'publ_author', 'diffrn_attenuator', 'refine_ls_class', 'publ_manuscript_incl_extra', 'atom_type', 'model_site', 'audit_link', 'reflns_class', 'display_colour', 'valence_ref', 'journal_index', 'reflns_shell', 'publ_body', 'geom_contact', 'citation_author', 'valence_param', 'diffrn_refln', 'atom_type_scat', 'publ_contact_author', 'space_group_symop', 'diffrn_scale_group', 'geom_angle', 'cell_measurement_refln', 'geom_bond', 'chemical_conn_atom', 'reflns_scale', 'chemical_conn_bond', 'geom_torsion', 'exptl_crystal_face', 'citation', 'refln', 'citation_editor', 'audit_contact_author', 'audit_author', 'atom_site', 'diffrn_reflns_class', 'space_group_generator'] 238s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 238s Expansion cat/obj values: {('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12']} 238s Keys for categories{'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'publ_author': [['_publ_author.name']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'refine_ls_class': [['_refine_ls_class.code']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'model_site': [['_model_site.label', '_model_site.symop']], 'audit_link': [['_audit_link.block_code']], 'reflns_class': [['_reflns_class.code']], 'display_colour': [['_display_colour.hue']], 'valence_ref': [['_valence_ref.id']], 'journal_index': [['_journal_index.id']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'publ_body': [['_publ_body.label']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'valence_param': [['_valence_param.id']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'publ_contact_author': [['_publ_contact_author.name']], 'space_group_symop': [['_space_group_symop.id']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'reflns_scale': [['_reflns_scale.group_code']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'citation': [['_citation.id']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'audit_contact_author': [['_audit_contact_author.name']], 'audit_author': [['_audit_author.name']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'space_group_generator': [['_space_group_generator.key']]} 238s Doing full dictionary initialisation 238s Target id: _diffrn_orient_matrix.ubij 238s Found explicit loop category alias: o for diffrn_orient_matrix 238s Target id: _space_group_symop.r 238s Target id: _refln.sin_theta_over_lambda 238s Found explicit loop category alias: r for refln 238s Target id: _cell.atomic_mass 238s Target id: _cell.metric_tensor 238s Found explicit loop category alias: c for cell 238s Target id: _geom_hbond.distance_da 238s Found explicit loop category alias: g for geom_hbond 238s Found category used as item tag: subscribing 238s Set sub_subject to atom_site 238s Found category used as item tag: subscribing 238s Set sub_subject to atom_site 238s Target id: _display_colour.rgb 238s Found explicit loop category alias: c for display_colour 238s Target id: _atom_site.cartn_xyz 238s Found explicit loop category alias: a for atom_site 238s Target id: _atom_site_aniso.matrix_u 238s Found explicit loop category alias: a for atom_site_aniso 238s Target id: _refln.form_factor_table 238s Found explicit loop category alias: r for refln 238s Target id: _exptl_crystal.density_diffrn 238s Target id: _refine_ls.f_calc_precision 238s Target id: _atom_type_scat.dispersion 238s Found explicit loop category alias: s for atom_type_scat 238s Target id: _refine_diff.density_rms 238s Target id: _refln.a_calc 238s Target id: _refln.f_meas 238s Target id: _model_site.adp_matrix_beta 238s Found explicit loop category alias: m for model_site 238s Set sub_subject to atom_site 238s Set sub_subject to space_group_symop 238s Target id: _refln.f_meas_su 238s Target id: _space_group_symop.seitz_matrix 238s Target id: _refine_ls.r_factor_all 238s Target id: _atom_type_scat.cromer_mann_coeffs 238s Found explicit loop category alias: t for atom_type_scat 238s Target id: _geom_contact.distance 238s Found explicit loop category alias: c for geom_contact 238s Found category used as item tag: subscribing 238s Set sub_subject to atom_site 238s Target id: _atom_sites_cartn_transform.mat_11 238s Target id: atom_type 238s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 238s typelist = list() 238s __pyallitems = {'_atom_site.Cartn_y_su', '_atom_site.disorder_assembly', '_atom_site_aniso.B_23_su', '_atom_site.fract_y', '_atom_site_aniso.B_22', '_atom_site.calc_flag', '_atom_site.label_component_6', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_12', '_atom_site.Cartn_x_su', '_atom_site.refinement_flags_occupancy', '_atom_site.Cartn_z', '_atom_site.Cartn_x', '_atom_site.Cartn_y', '_atom_site_aniso.U_13_su', '_atom_site.U_iso_or_equiv', '_atom_site.type_symbol', '_atom_site.calc_attached_atom', '_atom_site.label', '_atom_site.Wyckoff_symbol', '_atom_site.constraints', '_atom_site.chemical_conn_number', '_atom_site.occupancy_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_23', '_atom_site_aniso.U_23_su', '_atom_site_aniso.matrix_B', '_atom_site.fract_x', '_atom_site_aniso.ratio', '_atom_site.fract_xyz', '_atom_site.tensor_beta', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.B_12_su', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22', '_atom_site.description', '_atom_site.fract_y_su', '_atom_site.fract_z_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_11_su', '_atom_site.label_component_2', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_11_su', '_atom_site.restraints', '_atom_site_aniso.U_11', '_atom_site_aniso.U_12_su', '_atom_site.adp_type', '_atom_site_aniso.B_22_su', '_atom_site.occupancy', '_atom_site_aniso.B_13', '_atom_site.label_component_1', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_12', '_atom_site.label_component_4', '_atom_site.disorder_group', '_atom_site.refinement_flags', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_23', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.B_33_su', '_atom_site.fract_x_su', '_atom_site.site_symmetry_order', '_atom_site.B_iso_or_equiv', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_11', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_13', '_atom_site.label_component_3', '_atom_site_aniso.B_33', '_atom_site.fract_z', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_0', '_atom_site_aniso.U_22_su', '_atom_site.label_component_5', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Cartn_z_su', '_atom_site.attached_hydrogens'} 238s print('names in cat = %s' % repr(__pyallitems)) 238s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 238s print('names in cat -> %s' % repr(__pycitems)) 238s if len(__pycitems)==0: 238s __pydummy = ciffile['_atom_site.label'] 238s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 238s print('After category creation, names in cat ->' + repr(__pycitems)) 238s 238s __loop_range1 = range(len(ciffile[__pycitems[0]])) 238s for __pi1 in __loop_range1: 238s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 238s if type not in typelist: 238s typelist = drel_runtime.aug_append(typelist,type) 238s 238s 238s 238s for type in copy(typelist): 238s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 238s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 238s 238s 238s 238s Target id: _cell.volume 238s Found explicit loop category alias: c for cell 238s Target id: model_site 238s Found category used as item tag: subscribing 238s Set sub_subject to atom_type 238s Found category used as item tag: subscribing 238s Set sub_subject to atom_type 238s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 238s atomlist = list() 238s __pyallitems = {'_atom_site.Cartn_y_su', '_atom_site.disorder_assembly', '_atom_site_aniso.B_23_su', '_atom_site.fract_y', '_atom_site_aniso.B_22', '_atom_site.calc_flag', '_atom_site.label_component_6', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_12', '_atom_site.Cartn_x_su', '_atom_site.refinement_flags_occupancy', '_atom_site.Cartn_z', '_atom_site.Cartn_x', '_atom_site.Cartn_y', '_atom_site_aniso.U_13_su', '_atom_site.U_iso_or_equiv', '_atom_site.type_symbol', '_atom_site.calc_attached_atom', '_atom_site.label', '_atom_site.Wyckoff_symbol', '_atom_site.constraints', '_atom_site.chemical_conn_number', '_atom_site.occupancy_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_23', '_atom_site_aniso.U_23_su', '_atom_site_aniso.matrix_B', '_atom_site.fract_x', '_atom_site_aniso.ratio', '_atom_site.fract_xyz', '_atom_site.tensor_beta', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.B_12_su', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22', '_atom_site.description', '_atom_site.fract_y_su', '_atom_site.fract_z_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_11_su', '_atom_site.label_component_2', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_11_su', '_atom_site.restraints', '_atom_site_aniso.U_11', '_atom_site_aniso.U_12_su', '_atom_site.adp_type', '_atom_site_aniso.B_22_su', '_atom_site.occupancy', '_atom_site_aniso.B_13', '_atom_site.label_component_1', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_12', '_atom_site.label_component_4', '_atom_site.disorder_group', '_atom_site.refinement_flags', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_23', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.B_33_su', '_atom_site.fract_x_su', '_atom_site.site_symmetry_order', '_atom_site.B_iso_or_equiv', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_11', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_13', '_atom_site.label_component_3', '_atom_site_aniso.B_33', '_atom_site.fract_z', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_0', '_atom_site_aniso.U_22_su', '_atom_site.label_component_5', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Cartn_z_su', '_atom_site.attached_hydrogens'} 238s print('names in cat = %s' % repr(__pyallitems)) 238s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 238s print('names in cat -> %s' % repr(__pycitems)) 238s if len(__pycitems)==0: 238s __pydummy = ciffile['_atom_site.label'] 238s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 238s print('After category creation, names in cat ->' + repr(__pycitems)) 238s 238s __loop_range1 = range(len(ciffile[__pycitems[0]])) 238s for __pi1 in __loop_range1: 238s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 238s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 238s 238s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 238s 238s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 238s 238s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 238s 238s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 238s 238s 238s molelist = list() 238s dmin = ciffile['_geom.bond_distance_min'] 238s m = 0 238s n = 0 238s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 238s if m1!=0: 238s continue 238s 238s m = drel_runtime.aug_add(m,1) 238s 238s n = drel_runtime.aug_add(n,1) 238s 238s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 238s 238s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 238s 238s while True: 238s connect = "no" 238s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 238s if m2!=m: 238s continue 238s 238s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 238s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 238s __pyallitems = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 238s print('names in cat = %s' % repr(__pyallitems)) 238s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 238s print('names in cat -> %s' % repr(__pycitems)) 238s if len(__pycitems)==0: 238s __pydummy = ciffile['_space_group_symop.id'] 238s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 238s print('After category creation, names in cat ->' + repr(__pycitems)) 238s 238s __loop_range2 = range(len(ciffile[__pycitems[0]])) 238s for ns in __loop_range2: 238s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 238s bxyz,tran = Closest( axyz,a2,ciffile) 238s 238s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 238s 238s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 238s 238s if d>dmin and d %s' % repr(__pycitems)) 238s if len(__pycitems)==0: 238s __pydummy = ciffile['_model_site.label'] 238s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 238s print('After category creation, names in cat ->' + repr(__pycitems)) 238s 238s __loop_range1 = range(len(ciffile[__pycitems[0]])) 238s for __pi1 in __loop_range1: 238s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 238s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 238s 238s __pyallitems = {'_model_site.index', '_model_site.type_symbol', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.radius_contact', '_model_site.adp_matrix_beta'} 238s print('names in cat = %s' % repr(__pyallitems)) 238s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 238s print('names in cat -> %s' % repr(__pycitems)) 238s if len(__pycitems)==0: 238s __pydummy = ciffile['_model_site.label'] 238s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 238s print('After category creation, names in cat ->' + repr(__pycitems)) 238s 238s __loop_range2 = range(len(ciffile[__pycitems[0]])) 238s for __pi2 in __loop_range2: 238s if ciffile["_model_site.symop"][__pi2]!='1_555': 238s continue 238s 238s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 238s 238s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 238s 238s label = ciffile["_model_site.label"][__pi2] 238s 238s __pyallitems = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 238s print('names in cat = %s' % repr(__pyallitems)) 238s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 238s print('names in cat -> %s' % repr(__pycitems)) 238s if len(__pycitems)==0: 238s __pydummy = ciffile['_space_group_symop.id'] 238s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 238s print('After category creation, names in cat ->' + repr(__pycitems)) 238s 238s __loop_range3 = range(len(ciffile[__pycitems[0]])) 238s for ns in __loop_range3: 238s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) 238s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 238s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 238s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 238s tran = list( StarList([i,j,k])) 238s bxyz = drel_runtime.drel_add(axyz,tran) 238s 238s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 238s 238s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 238s 238s if dradc: 238s continue 238s 238s 238s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 238s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 238s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 238s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 238s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 238s 238s 238s 238s 238s 238s 238s 238s 238s 238s 238s 238s 238s Target id: _exptl_crystal.f_000 238s Target id: _geom_hbond.angle_dha 238s Found explicit loop category alias: a for geom_hbond 238s Found category used as item tag: subscribing 238s Set sub_subject to atom_site 238s Target id: _atom_sites_cartn_transform.mat_23 238s Target id: _atom_type.key 238s Target id: _refln.a_meas 238s Target id: _refln.f_calc 238s Target id: _cell.reciprocal_angle_alpha 238s Found explicit loop category alias: c for cell 238s Target id: _refine_diff.density_min 238s Target id: _refln.f_squared_meas 238s Target id: _cell.reciprocal_vector_c 238s Found explicit loop category alias: c for cell 238s Target id: _cell.vector_b 238s Target id: _cell.reciprocal_orthogonal_matrix 238s Target id: _atom_type_scat.dispersion_imag 238s Found explicit loop category alias: q for atom_type_scat 238s Target id: _refln.b_meas 238s Target id: _atom_site.type_symbol 238s Target id: _refln.f_squared_calc 238s Target id: _atom_site.fract_xyz 238s Found explicit loop category alias: a for atom_site 238s Target id: _cell.reciprocal_length_c 238s Target id: _atom_site.tensor_beta 238s Found explicit loop category alias: a for atom_site 238s Target id: _model_site.radius_contact 238s Found explicit loop category alias: m for model_site 238s Found category used as item tag: subscribing 238s Set sub_subject to atom_type 238s Target id: _space_group.crystal_system 238s Target id: _space_group_symop.t 238s Target id: _cell.orthogonal_matrix 238s Found explicit loop category alias: c for cell 238s Target id: _reflns.limit_min 238s Found explicit loop category alias: t for reflns 238s Target id: _cell.reciprocal_metric_tensor 238s Found explicit loop category alias: c for cell 238s Target id: _exptl_crystal_face.hkl 238s Found explicit loop category alias: f for exptl_crystal_face 238s Target id: _atom_sites_fract_transform.matrix 238s Found explicit loop category alias: a for atom_sites_fract_transform 238s Target id: _atom_sites_fract_transform.vector 238s Found explicit loop category alias: t for atom_sites_fract_transform 238s Target id: _cell.reciprocal_angle_beta 238s Found explicit loop category alias: c for cell 238s Target id: _refln.d_spacing 238s Target id: _space_group_symop.id 238s Target id: _refln.intensity_calc 238s Target id: _atom_sites_cartn_transform.mat_12 238s Target id: _refln.phase_calc 238s Target id: geom_angle 238s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 238s dmin = ciffile['_geom.bond_distance_min'] 238s __pyallitems = {'_model_site.index', '_model_site.type_symbol', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.radius_contact', '_model_site.adp_matrix_beta'} 238s print('names in cat = %s' % repr(__pyallitems)) 238s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 238s print('names in cat -> %s' % repr(__pycitems)) 238s if len(__pycitems)==0: 238s __pydummy = ciffile['_model_site.label'] 238s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 238s print('After category creation, names in cat ->' + repr(__pycitems)) 238s 238s __loop_range1 = range(len(ciffile[__pycitems[0]])) 238s for i in __loop_range1: 238s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 238s __pyallitems = {'_model_site.index', '_model_site.type_symbol', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.radius_contact', '_model_site.adp_matrix_beta'} 238s print('names in cat = %s' % repr(__pyallitems)) 238s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 238s print('names in cat -> %s' % repr(__pycitems)) 238s if len(__pycitems)==0: 238s __pydummy = ciffile['_model_site.label'] 238s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 238s print('After category creation, names in cat ->' + repr(__pycitems)) 238s 238s __loop_range2 = range(len(ciffile[__pycitems[0]])) 238s for j in __loop_range2: 238s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 238s continue 238s 238s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 238s 238s d1 = numpy.linalg.norm( v1) 238s 238s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 238s continue 238s 238s 238s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 238s 238s __pyallitems = {'_model_site.index', '_model_site.type_symbol', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.radius_contact', '_model_site.adp_matrix_beta'} 238s print('names in cat = %s' % repr(__pyallitems)) 238s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 238s print('names in cat -> %s' % repr(__pycitems)) 238s if len(__pycitems)==0: 238s __pydummy = ciffile['_model_site.label'] 238s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 238s print('After category creation, names in cat ->' + repr(__pycitems)) 238s 238s __loop_range3 = range(len(ciffile[__pycitems[0]])) 238s __loop_range3 = [a for a in __loop_range3 if a > j] 238s for k in __loop_range3: 238s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 238s continue 238s 238s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 238s 238s d2 = numpy.linalg.norm( v2) 238s 238s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 238s continue 238s 238s 238s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 238s 238s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 238s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 238s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 238s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 238s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 238s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 238s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 238s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 238s 238s 238s 238s 238s 238s 238s 238s 238s Target id: _diffrn_reflns_transf_matrix.tij 238s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 238s Target id: _atom_site_aniso.matrix_b 238s Found explicit loop category alias: a for atom_site_aniso 238s Target id: _atom_type_scat.hi_ang_fox_coeffs 238s Found explicit loop category alias: t for atom_type_scat 238s Target id: _atom_type.number_in_cell 238s Found explicit loop category alias: t for atom_type 238s Target id: _geom_hbond.distance_ha 238s Found explicit loop category alias: g for geom_hbond 238s Found category used as item tag: subscribing 238s Set sub_subject to atom_site 238s Found category used as item tag: subscribing 238s Set sub_subject to atom_site 238s Target id: geom_bond 238s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 238s dmin = ciffile['_geom.bond_distance_min'] 238s __pyallitems = {'_model_site.index', '_model_site.type_symbol', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.radius_contact', '_model_site.adp_matrix_beta'} 238s print('names in cat = %s' % repr(__pyallitems)) 238s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 238s print('names in cat -> %s' % repr(__pycitems)) 238s if len(__pycitems)==0: 238s __pydummy = ciffile['_model_site.label'] 238s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 238s print('After category creation, names in cat ->' + repr(__pycitems)) 238s 238s __loop_range1 = range(len(ciffile[__pycitems[0]])) 238s for i in __loop_range1: 238s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 238s __pyallitems = {'_model_site.index', '_model_site.type_symbol', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.radius_contact', '_model_site.adp_matrix_beta'} 238s print('names in cat = %s' % repr(__pyallitems)) 238s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 238s print('names in cat -> %s' % repr(__pycitems)) 238s if len(__pycitems)==0: 238s __pydummy = ciffile['_model_site.label'] 238s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 238s print('After category creation, names in cat ->' + repr(__pycitems)) 238s 238s __loop_range2 = range(len(ciffile[__pycitems[0]])) 238s for j in __loop_range2: 238s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 238s continue 238s 238s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 238s 238s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 238s continue 238s 238s 238s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 238s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 238s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 238s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 238s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 238s 238s 238s 238s 238s 238s 238s Target id: _model_site.cartn_xyz 238s Found explicit loop category alias: m for model_site 238s Target id: _exptl_crystal.colour 238s Target id: _space_group_symop.rt 238s Target id: _cell.reciprocal_angle_gamma 238s Found explicit loop category alias: c for cell 238s Target id: _atom_sites_cartn_transform.mat_22 238s Target id: _atom_sites_cartn_transform.mat_21 238s Target id: _space_group.multiplicity 238s Target id: _cell.reciprocal_vector_a 238s Found explicit loop category alias: c for cell 238s Target id: geom_torsion 238s Syntax error at position 1410, line 17118 token =, value = 238s Surrounding text: .atom_site_label_1 = m1.label 238s .atom_site_label_2 *= m2.label 238s .atom_site_label_3 = m3.label 238s 238s Syntax error in method for geom_torsion; leaving as is 238s ("", 'SyntaxError()') 238s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 238s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 238s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 238s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 238s ~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 238s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 238s tok = call_errorfunc(self.errorfunc, errtoken, self) 238s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 238s r = errorfunc(token) 238s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 238s raise SyntaxError 238s None 238s Target id: _atom_sites_cartn_transform.mat_32 238s Target id: _diffrn_standard_refln.hkl 238s Found explicit loop category alias: d for diffrn_standard_refln 238s Target id: _refln.b_calc 238s Target id: _cell_measurement_refln.hkl 238s Found explicit loop category alias: c for cell_measurement_refln 238s Target id: _atom_type.radius_contact 238s Target id: _cell.reciprocal_length_a 238s Target id: _model_site.adp_eigen_system 238s Target id: _atom_type_scat.dispersion_real 238s Found explicit loop category alias: q for atom_type_scat 238s Target id: _model_site.radius_bond 238s Found explicit loop category alias: m for model_site 238s Found category used as item tag: subscribing 238s Set sub_subject to atom_type 238s Target id: _model_site.fract_xyz 238s Found explicit loop category alias: m for model_site 238s Found category used as item tag: subscribing 238s Set sub_subject to atom_site 238s Target id: _diffrn_orient_refln.hkl 238s Found explicit loop category alias: a for diffrn_orient_refln 238s Target id: _geom_bond.distance 238s Found explicit loop category alias: b for geom_bond 238s Found category used as item tag: subscribing 238s Set sub_subject to atom_site 238s Target id: _atom_sites_cartn_transform.mat_13 238s Target id: _refine_diff.density_max 238s Target id: _reflns.limit_max 238s Found explicit loop category alias: t for reflns 238s Target id: _cell.convert_uij_to_betaij 238s Found explicit loop category alias: c for cell 238s Target id: _refln.f_squared_meas_su 238s Target id: _atom_site_aniso.type_symbol 238s Target id: _geom_angle.value 238s Found explicit loop category alias: a for geom_angle 238s Found category used as item tag: subscribing 238s Set sub_subject to atom_site 238s Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] 238s Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] 238s Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 238s Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] 238s Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] 238s Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"] 238s Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] 238s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 238s def SymKey (s,ciffile): 238s if s=='.': 238s n = 1 238s 238s else: 238s n = int( s[0]) 238s 238s SymKey = n 238s 238s 238s return SymKey 238s 238s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 238s def Closest (v,w,ciffile): 238s d = numpy.subtract(v,w) 238s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 238s 238s Closest = list( [drel_runtime.drel_add(v,t),t]) 238s 238s 238s return Closest 238s 238s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 238s def AtomType (s,ciffile): 238s m = len( s) 238s n = 1 238s 238s if m>1 and s[1] not in '0123456789': 238s n = 2 238s 238s 238s if m>2 and s[2] in '+-': 238s n = 3 238s 238s 238s if m>3 and s[3] in '+-': 238s n = 4 238s 238s 238s AtomType = s[0:n] 238s 238s 238s return AtomType 238s 238s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 238s def SeitzFromJones (j,ciffile): 238s joneschrs = "123456xyz/,+- " 238s s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') 238s 238s axis = 0 238s 238s sign = 1 238s 238s inum = 0 238s 238s for i in range(0,numpy.subtract(len( j),1)+1,1): 238s c = j[i] 238s if c not in joneschrs: 238s print( 'illegal char in symmetry xyz') 238s 238s 238s if c==' ': 238s continue 238s 238s 238s if c==',': 238s axis = drel_runtime.aug_add(axis,1) 238s inum = 0 238s 238s sign = 1 238s 238s 238s elif c=='+': 238s sign = drel_runtime.drel_dot(+1,1) 238s 238s elif c=='-': 238s sign = drel_runtime.drel_dot(-1,1) 238s 238s elif c=='x': 238s s[axis,0] = sign 238s 238s elif c=='y': 238s s[axis,1] = sign 238s 238s elif c=='z': 238s s[axis,2] = sign 238s 238s else: 238s if inum==0: 238s m = int( c) 238s 238s if inum==1 and c!='/': 238s print( 'illegal num in symmetry xyz') 238s 238s 238s if inum==2: 238s n = int( c) 238s if n==5: 238s print( 'illegal translation in symmetry xyz') 238s 238s 238s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 238s 238s sign = 1 238s 238s 238s 238s inum = drel_runtime.aug_add(inum,1) 238s 238s 238s 238s 238s 238s SeitzFromJones = s 238s 238s 238s return SeitzFromJones 238s 238s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 238s def Symop (n,t,ciffile): 238s d = drel_runtime.drel_add(t,5) 238s Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) 238s 238s 238s return Symop 238s 238s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 238s def SymLat (s,ciffile): 238s if s[0]==' ': 238s v = StarList([5,5,5]) 238s 238s else: 238s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 238s 238s SymLat = numpy.subtract(v,5) 238s 238s 238s return SymLat 238s 238s Set sub_subject to space_group_symop 238s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 238s def SymEquiv (c,x,ciffile): 238s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 238s SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) 238s 238s 238s return SymEquiv 238s 238s _cell.volume: is_value False provide_value False value '635.3' 238s All recursive calls will set allow_defaults to False 238s Recursion watch: call stack: ['_cell.volume'] 238s Aliases for _cell.volume: [('_cell.volume', ['_cell.volume', '_cell_volume'])] 238s Executing function for _cell.volume: 238s Recursion watch: call stack: ['_cell.volume', '_cell.vector_a'] 238s Aliases for _cell.vector_a: [] 238s Executing function for _cell.vector_a: 238s Recursion watch: call stack: ['_cell.volume', '_cell.vector_a', '_cell.orthogonal_matrix'] 238s Aliases for _cell.orthogonal_matrix: [('_cell.orthogonal_matrix', ['_cell.orthogonal_matrix'])] 238s Executing function for _cell.orthogonal_matrix: 238s _cell.length_a: is_value False provide_value True value '11.520(12)' 238s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 238s Multiply 11.52 and 0.9998942911478927 238s Recursion watch: call stack: ['_cell.volume', '_cell.vector_a', '_cell.orthogonal_matrix', '_cell.reciprocal_angle_gamma'] 238s Aliases for _cell.reciprocal_angle_gamma: [('_cell.reciprocal_angle_gamma', ['_cell_reciprocal_angle_gamma', '_cell.reciprocal_angle_gamma'])] 238s Executing function for _cell.reciprocal_angle_gamma: 238s _cell.angle_alpha: is_value False provide_value True value '90.00000' 238s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 238s Multiply 6.123233995736766e-17 and -0.014539825647274367 238s _cell.angle_gamma: is_value False provide_value True value '90.00000' 238s _cell.angle_alpha: is_value False provide_value True value '90.00000' 238s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 238s Multiply 1.0 and 0.9998942911478927 238s Set _cell.reciprocal_angle_gamma to derived value 90.00000000000001 238s Multiply 11.518782234023725 and 1.0 238s _cell.length_a: is_value False provide_value True value '11.520(12)' 238s Multiply -1 and 11.52 238s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 238s Multiply -11.52 and 0.9998942911478927 238s _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 238s Multiply -11.518782234023725 and -1.6081226496766364e-16 238s _cell.length_b: is_value False provide_value True value '11.210(11)' 238s _cell.angle_alpha: is_value False provide_value True value '90.00000' 238s Multiply 11.21 and 1.0 238s _cell.length_a: is_value False provide_value True value '11.520(12)' 238s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 238s Multiply 11.52 and -0.014539825647274367 238s _cell.length_b: is_value False provide_value True value '11.210(11)' 238s _cell.angle_alpha: is_value False provide_value True value '90.00000' 238s Multiply 11.21 and 6.123233995736766e-17 238s _cell.length_c: is_value False provide_value True value '4.920(5)' 238s Set _cell.orthogonal_matrix to derived value [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 238s Multiply [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] and matrix([[1., 0., 0.]]) 238s Set _cell.vector_a to derived value array([ 1.15187822e+01, 1.85236146e-15, -1.67498791e-01]) 238s Recursion watch: call stack: ['_cell.volume', '_cell.vector_b'] 238s Aliases for _cell.vector_b: [] 238s Executing function for _cell.vector_b: 238s _cell.orthogonal_matrix: is_value False provide_value True value [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 238s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 238s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 240s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and matrix([[0., 1., 0.]]). 240s Set _cell.vector_b to derived value array([0.00000000e+00, 1.12100000e+01, 6.86414531e-16]) 240s Recursion watch: call stack: ['_cell.volume', '_cell.vector_c'] 240s Aliases for _cell.vector_c: [('_cell.vector_c', ['_cell.vector_c'])] 240s Executing function for _cell.vector_c: 240s _cell.orthogonal_matrix: is_value False provide_value True value [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 240s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 240s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 240s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and matrix([[0., 0., 1.]]) 240s Set _cell.vector_c to derived value array([0. , 0. , 4.92]) 240s Multiply array([ 1.15187822e+01, 1.85236146e-15, -1.67498791e-01]) and array([55.1532, 0. , 0. ]) 240s Set _cell.volume to derived value 635.2977003095574 240s Result: 635.2977003095574 Target: '635.3' 240s CIF_CORE3.0.06 is a DDLm dictionary 240s Import mode All applied to following frames 240s ['_diffrn_refln.counts_bg_1', '_atom_site_aniso.u_33', '_geom_hbond.atom_site_label_d', '_diffrn_orient_matrix.ub_22', '_atom_site.label_component_6', '_diffrn_standard_refln.index_k', '_atom_site_aniso.b_13', '_atom_type.element_symbol', '_geom_contact.atom_site_label_2', '_diffrn_orient_refln.angle_omega', '_reflns.limit_h_min', '_reflns.limit_l_min', '_exptl_crystal_face.diffr_kappa', '_atom_type_scat.hi_ang_fox_c2', '_diffrn_orient_matrix.ub_31', '_atom_site.cartn_x_su', '_geom_torsion.site_symmetry_4', '_atom_site_aniso.u_33_su', '_atom_type_scat.cromer_mann_b2', '_diffrn_orient_refln.angle_kappa', '_diffrn_refln.counts_total', '_atom_site_aniso.b_23_su', '_cell_measurement_refln.index_k', '_diffrn_reflns_transf_matrix.12', '_diffrn_orient_refln.angle_chi', '_atom_site.cartn_y_su', '_cell.length_a', '_diffrn_refln.index_k', '_atom_site_aniso.u_23_su', '_diffrn_orient_matrix.ub_32', '_diffrn_refln.angle_psi', '_atom_site.label_component_4', '_cell_measurement_refln.index_h', '_atom_site_aniso.b_22', '_cell.angle_gamma_su', '_cell_measurement_refln.index_l', '_geom_torsion.atom_site_label_2', '_exptl_crystal_face.diffr_chi', '_geom_angle.site_symmetry_3', '_diffrn_refln.index_h', '_exptl_crystal_face.diffr_psi', '_geom_angle.site_symmetry_1', '_atom_sites_cartn_transform.vec_2', '_cell.angle_beta', '_atom_sites_fract_transform.mat_22', '_atom_site_aniso.b_11_su', '_atom_sites_fract_transform.mat_13', '_reflns.limit_k_min', '_diffrn_reflns_transf_matrix.13', '_geom_bond.atom_site_label_1', '_diffrn_refln.counts_bg_2', '_diffrn_reflns.limit_l_min', '_atom_site_aniso.u_11', '_atom_sites_cartn_transform.mat_11', '_diffrn_orient_matrix.ub_13', '_diffrn_reflns.limit_l_max', '_atom_sites_fract_transform.mat_11', '_display_colour.blue', '_refln.index_l', '_diffrn_orient_refln.angle_psi', '_atom_sites_fract_transform.mat_23', '_atom_type.atomic_mass', '_atom_sites_fract_transform.mat_31', '_geom_angle.atom_site_label_3', '_atom_site_aniso.b_33', '_atom_site_aniso.b_11', '_diffrn_reflns_transf_matrix.11', '_geom_bond.site_symmetry_1', '_atom_site.fract_y_su', '_geom_torsion.atom_site_label_4', '_reflns.limit_l_max', '_atom_site.fract_z_su', '_diffrn_refln.counts_peak', '_space_group.name_h-m_ref', '_atom_site.label_component_2', '_cell.angle_beta_su', '_atom_site_aniso.u_23', '_geom_torsion.site_symmetry_2', '_diffrn_orient_refln.index_l', '_atom_sites_cartn_transform.mat_33', '_geom_torsion.atom_site_label_3', '_atom_site.label_component_1', '_atom_sites_cartn_transform.mat_31', '_geom_angle.atom_site_label_1', '_diffrn_orient_refln.index_k', '_atom_sites_fract_transform.mat_33', '_atom_site_aniso.u_11_su', '_atom_sites_cartn_transform.mat_23', '_cell.length_b_su', '_exptl_crystal_appearance.hue', '_atom_site.label_component_3', '_geom_bond.atom_site_label_2', '_atom_site.fract_z', '_cell.angle_alpha_su', '_diffrn_orient_matrix.ub_11', '_atom_sites_fract_transform.vec_3', '_display_colour.red', '_diffrn_reflns_transf_matrix.31', '_atom_site.fract_y', '_atom_site_aniso.b_13_su', '_geom_torsion.site_symmetry_3', '_diffrn_reflns.limit_h_min', '_diffrn_standard_refln.index_h', '_cell.angle_gamma', '_atom_site_aniso.u_13_su', '_atom_type_scat.hi_ang_fox_c1', '_diffrn_reflns_transf_matrix.22', '_atom_site.label', '_atom_type.electron_count', '_atom_type_scat.cromer_mann_c', '_diffrn_orient_refln.index_h', '_model_site.symop', '_atom_site_aniso.u_22', '_geom_angle.site_symmetry_2', '_atom_site.fract_x', '_atom_type.atomic_number', '_diffrn_orient_matrix.ub_23', '_atom_site.cartn_z', '_atom_sites_fract_transform.mat_12', '_diffrn_orient_matrix.ub_12', '_atom_type_scat.cromer_mann_b1', '_geom_hbond.site_symmetry_h', '_atom_type.display_colour', '_atom_site_aniso.b_12_su', '_diffrn_refln.angle_phi', '_diffrn_refln.angle_theta', '_reflns.limit_h_max', '_geom_torsion.atom_site_label_1', '_atom_type_scat.hi_ang_fox_c0', '_diffrn_source.target', '_geom_torsion.site_symmetry_1', '_geom_hbond.atom_site_label_h', '_diffrn_reflns_transf_matrix.23', '_atom_type_scat.dispersion_imag_mo', '_diffrn_orient_matrix.ub_33', '_atom_site_aniso.b_23', '_exptl_crystal_face.index_h', '_refln.index_k', '_diffrn_refln.counts_net', '_diffrn_orient_matrix.ub_21', '_atom_site.cartn_x', '_atom_sites_cartn_transform.vec_1', '_cell.angle_alpha', '_atom_type_scat.cromer_mann_b4', '_atom_site.fract_x_su', '_geom_hbond.site_symmetry_d', '_atom_sites_cartn_transform.mat_12', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.cromer_mann_a3', '_cell.length_c', '_reflns.limit_k_max', '_exptl_crystal_face.index_k', '_diffrn_reflns_transf_matrix.21', '_diffrn_refln.angle_kappa', '_atom_site_aniso.b_22_su', '_diffrn_orient_refln.angle_theta', '_cell.length_a_su', '_atom_site_aniso.u_12_su', '_atom_type_scat.cromer_mann_a2', '_geom_contact.site_symmetry_1', '_atom_sites_cartn_transform.vec_3', '_atom_type.radius_bond', '_atom_sites_cartn_transform.mat_22', '_atom_site.cartn_y', '_atom_sites_cartn_transform.mat_21', '_atom_type_scat.dispersion_real_cu', '_atom_sites_fract_transform.mat_32', '_geom_contact.atom_site_label_1', '_geom_hbond.site_symmetry_a', '_atom_site_aniso.b_33_su', '_diffrn_refln.angle_chi', '_atom_sites_cartn_transform.mat_32', '_atom_sites_fract_transform.vec_1', '_cell.length_b', '_atom_site.cartn_z_su', '_atom_type_scat.cromer_mann_b3', '_atom_site_aniso.u_13', '_diffrn_refln.index_l', '_diffrn_reflns_transf_matrix.32', '_atom_site_aniso.b_12', '_atom_sites_fract_transform.vec_2', '_atom_type_scat.hi_ang_fox_c3', '_diffrn_orient_refln.angle_phi', '_geom_contact.site_symmetry_2', '_atom_type_scat.cromer_mann_a1', '_diffrn_reflns.limit_k_min', '_display_colour.green', '_refln.index_h', '_atom_type_scat.dispersion_real_mo', '_diffrn_reflns.limit_h_max', '_geom_hbond.atom_site_label_a', '_diffrn_standard_refln.index_l', '_diffrn_refln.angle_omega', '_exptl_crystal_face.diffr_phi', '_atom_sites_cartn_transform.mat_13', '_exptl_crystal_face.index_l', '_model_site.display_colour', '_atom_site_aniso.u_22_su', '_cell.length_c_su', '_diffrn_reflns.limit_k_max', '_space_group.name_schoenflies', '_atom_type_scat.cromer_mann_a4', '_atom_site.label_component_0', '_atom_site.label_component_5', '_atom_site_aniso.u_12', '_geom_bond.site_symmetry_2', '_display_colour.hue', '_diffrn_reflns_transf_matrix.33', '_atom_sites_fract_transform.mat_21'] 240s TEMPL_ATTR1.4.08 is a DDLm dictionary 240s Import mode All applied to following frames 240s [] 240s Loopable cats:[] 240s Expansion list:{} 240s Expansion cat/obj values: {} 240s Keys for categories{} 240s Added file:///tmp/autopkgtest.Sdh1QQ/build.422/src/dictionaries/templ_attr.cif to cached dictionaries 240s COM_VAL1.4.05 is a DDLm dictionary 240s Import mode All applied to following frames 240s [] 240s Loopable cats:[] 240s Expansion list:{} 240s Expansion cat/obj values: {} 240s Keys for categories{} 240s Added file:///tmp/autopkgtest.Sdh1QQ/build.422/src/dictionaries/templ_enum.cif to cached dictionaries 240s Loopable cats:['diffrn_standard_refln', 'diffrn_radiation_wavelength', 'geom_hbond', 'diffrn_orient_refln', 'atom_site_aniso', 'space_group_wyckoff', 'publ_author', 'diffrn_attenuator', 'refine_ls_class', 'publ_manuscript_incl_extra', 'atom_type', 'model_site', 'audit_link', 'reflns_class', 'display_colour', 'valence_ref', 'journal_index', 'reflns_shell', 'publ_body', 'geom_contact', 'citation_author', 'valence_param', 'diffrn_refln', 'atom_type_scat', 'publ_contact_author', 'space_group_symop', 'diffrn_scale_group', 'geom_angle', 'cell_measurement_refln', 'geom_bond', 'chemical_conn_atom', 'reflns_scale', 'chemical_conn_bond', 'geom_torsion', 'exptl_crystal_face', 'citation', 'refln', 'citation_editor', 'audit_contact_author', 'audit_author', 'atom_site', 'diffrn_reflns_class', 'space_group_generator'] 240s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 240s Expansion cat/obj values: {('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12']} 240s Keys for categories{'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'publ_author': [['_publ_author.name']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'refine_ls_class': [['_refine_ls_class.code']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'model_site': [['_model_site.label', '_model_site.symop']], 'audit_link': [['_audit_link.block_code']], 'reflns_class': [['_reflns_class.code']], 'display_colour': [['_display_colour.hue']], 'valence_ref': [['_valence_ref.id']], 'journal_index': [['_journal_index.id']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'publ_body': [['_publ_body.label']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'valence_param': [['_valence_param.id']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'publ_contact_author': [['_publ_contact_author.name']], 'space_group_symop': [['_space_group_symop.id']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'reflns_scale': [['_reflns_scale.group_code']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'citation': [['_citation.id']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'audit_contact_author': [['_audit_contact_author.name']], 'audit_author': [['_audit_author.name']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'space_group_generator': [['_space_group_generator.key']]} 240s Doing full dictionary initialisation 240s Target id: _diffrn_orient_matrix.ubij 240s Found explicit loop category alias: o for diffrn_orient_matrix 240s Target id: _space_group_symop.r 240s Target id: _refln.sin_theta_over_lambda 240s Found explicit loop category alias: r for refln 240s Target id: _cell.atomic_mass 240s Target id: _cell.metric_tensor 240s Found explicit loop category alias: c for cell 240s Target id: _geom_hbond.distance_da 240s Found explicit loop category alias: g for geom_hbond 240s Found category used as item tag: subscribing 240s Set sub_subject to atom_site 240s Found category used as item tag: subscribing 240s Set sub_subject to atom_site 240s Target id: _display_colour.rgb 240s Found explicit loop category alias: c for display_colour 240s Target id: _atom_site.cartn_xyz 240s Found explicit loop category alias: a for atom_site 240s Target id: _atom_site_aniso.matrix_u 240s Found explicit loop category alias: a for atom_site_aniso 240s Target id: _refln.form_factor_table 240s Found explicit loop category alias: r for refln 240s Target id: _exptl_crystal.density_diffrn 240s Target id: _refine_ls.f_calc_precision 240s Target id: _atom_type_scat.dispersion 240s Found explicit loop category alias: s for atom_type_scat 240s Target id: _refine_diff.density_rms 240s Target id: _refln.a_calc 240s Target id: _refln.f_meas 240s Target id: _model_site.adp_matrix_beta 240s Found explicit loop category alias: m for model_site 240s Set sub_subject to atom_site 240s Set sub_subject to space_group_symop 240s Target id: _refln.f_meas_su 240s Target id: _space_group_symop.seitz_matrix 240s Target id: _refine_ls.r_factor_all 240s Target id: _atom_type_scat.cromer_mann_coeffs 240s Found explicit loop category alias: t for atom_type_scat 240s Target id: _geom_contact.distance 240s Found explicit loop category alias: c for geom_contact 240s Found category used as item tag: subscribing 240s Set sub_subject to atom_site 240s Target id: _atom_sites_cartn_transform.mat_11 240s Target id: atom_type 240s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 240s typelist = list() 240s __pyallitems = {'_atom_site.Cartn_y_su', '_atom_site.disorder_assembly', '_atom_site_aniso.B_23_su', '_atom_site.fract_y', '_atom_site_aniso.B_22', '_atom_site.calc_flag', '_atom_site.label_component_6', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_12', '_atom_site.Cartn_x_su', '_atom_site.refinement_flags_occupancy', '_atom_site.Cartn_z', '_atom_site.Cartn_x', '_atom_site.Cartn_y', '_atom_site_aniso.U_13_su', '_atom_site.U_iso_or_equiv', '_atom_site.type_symbol', '_atom_site.calc_attached_atom', '_atom_site.label', '_atom_site.Wyckoff_symbol', '_atom_site.constraints', '_atom_site.chemical_conn_number', '_atom_site.occupancy_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_23', '_atom_site_aniso.U_23_su', '_atom_site_aniso.matrix_B', '_atom_site.fract_x', '_atom_site_aniso.ratio', '_atom_site.fract_xyz', '_atom_site.tensor_beta', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.B_12_su', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22', '_atom_site.description', '_atom_site.fract_y_su', '_atom_site.fract_z_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_11_su', '_atom_site.label_component_2', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_11_su', '_atom_site.restraints', '_atom_site_aniso.U_11', '_atom_site_aniso.U_12_su', '_atom_site.adp_type', '_atom_site_aniso.B_22_su', '_atom_site.occupancy', '_atom_site_aniso.B_13', '_atom_site.label_component_1', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_12', '_atom_site.label_component_4', '_atom_site.disorder_group', '_atom_site.refinement_flags', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_23', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.B_33_su', '_atom_site.fract_x_su', '_atom_site.site_symmetry_order', '_atom_site.B_iso_or_equiv', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_11', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_13', '_atom_site.label_component_3', '_atom_site_aniso.B_33', '_atom_site.fract_z', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_0', '_atom_site_aniso.U_22_su', '_atom_site.label_component_5', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Cartn_z_su', '_atom_site.attached_hydrogens'} 240s print('names in cat = %s' % repr(__pyallitems)) 240s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 240s print('names in cat -> %s' % repr(__pycitems)) 240s if len(__pycitems)==0: 240s __pydummy = ciffile['_atom_site.label'] 240s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 240s print('After category creation, names in cat ->' + repr(__pycitems)) 240s 240s __loop_range1 = range(len(ciffile[__pycitems[0]])) 240s for __pi1 in __loop_range1: 240s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 240s if type not in typelist: 240s typelist = drel_runtime.aug_append(typelist,type) 240s 240s 240s 240s for type in copy(typelist): 240s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 240s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 240s 240s 240s 240s Target id: _cell.volume 240s Found explicit loop category alias: c for cell 240s Target id: model_site 240s Found category used as item tag: subscribing 240s Set sub_subject to atom_type 240s Found category used as item tag: subscribing 240s Set sub_subject to atom_type 240s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 240s atomlist = list() 240s __pyallitems = {'_atom_site.Cartn_y_su', '_atom_site.disorder_assembly', '_atom_site_aniso.B_23_su', '_atom_site.fract_y', '_atom_site_aniso.B_22', '_atom_site.calc_flag', '_atom_site.label_component_6', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_12', '_atom_site.Cartn_x_su', '_atom_site.refinement_flags_occupancy', '_atom_site.Cartn_z', '_atom_site.Cartn_x', '_atom_site.Cartn_y', '_atom_site_aniso.U_13_su', '_atom_site.U_iso_or_equiv', '_atom_site.type_symbol', '_atom_site.calc_attached_atom', '_atom_site.label', '_atom_site.Wyckoff_symbol', '_atom_site.constraints', '_atom_site.chemical_conn_number', '_atom_site.occupancy_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_23', '_atom_site_aniso.U_23_su', '_atom_site_aniso.matrix_B', '_atom_site.fract_x', '_atom_site_aniso.ratio', '_atom_site.fract_xyz', '_atom_site.tensor_beta', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.B_12_su', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22', '_atom_site.description', '_atom_site.fract_y_su', '_atom_site.fract_z_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_11_su', '_atom_site.label_component_2', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_11_su', '_atom_site.restraints', '_atom_site_aniso.U_11', '_atom_site_aniso.U_12_su', '_atom_site.adp_type', '_atom_site_aniso.B_22_su', '_atom_site.occupancy', '_atom_site_aniso.B_13', '_atom_site.label_component_1', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_12', '_atom_site.label_component_4', '_atom_site.disorder_group', '_atom_site.refinement_flags', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_23', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.B_33_su', '_atom_site.fract_x_su', '_atom_site.site_symmetry_order', '_atom_site.B_iso_or_equiv', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_11', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_13', '_atom_site.label_component_3', '_atom_site_aniso.B_33', '_atom_site.fract_z', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_0', '_atom_site_aniso.U_22_su', '_atom_site.label_component_5', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Cartn_z_su', '_atom_site.attached_hydrogens'} 240s print('names in cat = %s' % repr(__pyallitems)) 240s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 240s print('names in cat -> %s' % repr(__pycitems)) 240s if len(__pycitems)==0: 240s __pydummy = ciffile['_atom_site.label'] 240s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 240s print('After category creation, names in cat ->' + repr(__pycitems)) 240s 240s __loop_range1 = range(len(ciffile[__pycitems[0]])) 240s for __pi1 in __loop_range1: 240s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 240s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 240s 240s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 240s 240s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 240s 240s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 240s 240s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 240s 240s 240s molelist = list() 240s dmin = ciffile['_geom.bond_distance_min'] 240s m = 0 240s n = 0 240s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 240s if m1!=0: 240s continue 240s 240s m = drel_runtime.aug_add(m,1) 240s 240s n = drel_runtime.aug_add(n,1) 240s 240s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 240s 240s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 240s 240s while True: 240s connect = "no" 240s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 240s if m2!=m: 240s continue 240s 240s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 240s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 240s __pyallitems = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 240s print('names in cat = %s' % repr(__pyallitems)) 240s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 240s print('names in cat -> %s' % repr(__pycitems)) 240s if len(__pycitems)==0: 240s __pydummy = ciffile['_space_group_symop.id'] 240s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 240s print('After category creation, names in cat ->' + repr(__pycitems)) 240s 240s __loop_range2 = range(len(ciffile[__pycitems[0]])) 240s for ns in __loop_range2: 240s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 240s bxyz,tran = Closest( axyz,a2,ciffile) 240s 240s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 240s 240s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 240s 240s if d>dmin and d %s' % repr(__pycitems)) 240s if len(__pycitems)==0: 240s __pydummy = ciffile['_model_site.label'] 240s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 240s print('After category creation, names in cat ->' + repr(__pycitems)) 240s 240s __loop_range1 = range(len(ciffile[__pycitems[0]])) 240s for __pi1 in __loop_range1: 240s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 240s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 240s 240s __pyallitems = {'_model_site.index', '_model_site.type_symbol', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.radius_contact', '_model_site.adp_matrix_beta'} 240s print('names in cat = %s' % repr(__pyallitems)) 240s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 240s print('names in cat -> %s' % repr(__pycitems)) 240s if len(__pycitems)==0: 240s __pydummy = ciffile['_model_site.label'] 240s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 240s print('After category creation, names in cat ->' + repr(__pycitems)) 240s 240s __loop_range2 = range(len(ciffile[__pycitems[0]])) 240s for __pi2 in __loop_range2: 240s if ciffile["_model_site.symop"][__pi2]!='1_555': 240s continue 240s 240s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 240s 240s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 240s 240s label = ciffile["_model_site.label"][__pi2] 240s 240s __pyallitems = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 240s print('names in cat = %s' % repr(__pyallitems)) 240s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 240s print('names in cat -> %s' % repr(__pycitems)) 240s if len(__pycitems)==0: 240s __pydummy = ciffile['_space_group_symop.id'] 240s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 240s print('After category creation, names in cat ->' + repr(__pycitems)) 240s 240s __loop_range3 = range(len(ciffile[__pycitems[0]])) 240s for ns in __loop_range3: 240s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) 240s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 240s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 240s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 240s tran = list( StarList([i,j,k])) 240s bxyz = drel_runtime.drel_add(axyz,tran) 240s 240s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 240s 240s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 240s 240s if dradc: 240s continue 240s 240s 240s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 240s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 240s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 240s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 240s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 240s 240s 240s 240s 240s 240s 240s 240s 240s 240s 240s 240s 240s Target id: _exptl_crystal.f_000 240s Target id: _geom_hbond.angle_dha 240s Found explicit loop category alias: a for geom_hbond 240s Found category used as item tag: subscribing 240s Set sub_subject to atom_site 240s Target id: _atom_sites_cartn_transform.mat_23 240s Target id: _atom_type.key 240s Target id: _refln.a_meas 240s Target id: _refln.f_calc 240s Target id: _cell.reciprocal_angle_alpha 240s Found explicit loop category alias: c for cell 240s Target id: _refine_diff.density_min 240s Target id: _refln.f_squared_meas 240s Target id: _cell.reciprocal_vector_c 240s Found explicit loop category alias: c for cell 240s Target id: _cell.vector_b 240s Target id: _cell.reciprocal_orthogonal_matrix 240s Target id: _atom_type_scat.dispersion_imag 240s Found explicit loop category alias: q for atom_type_scat 240s Target id: _refln.b_meas 240s Target id: _atom_site.type_symbol 240s Target id: _refln.f_squared_calc 240s Target id: _atom_site.fract_xyz 240s Found explicit loop category alias: a for atom_site 240s Target id: _cell.reciprocal_length_c 240s Target id: _atom_site.tensor_beta 240s Found explicit loop category alias: a for atom_site 240s Target id: _model_site.radius_contact 240s Found explicit loop category alias: m for model_site 240s Found category used as item tag: subscribing 240s Set sub_subject to atom_type 240s Target id: _space_group.crystal_system 240s Target id: _space_group_symop.t 240s Target id: _cell.orthogonal_matrix 240s Found explicit loop category alias: c for cell 240s Target id: _reflns.limit_min 240s Found explicit loop category alias: t for reflns 240s Target id: _cell.reciprocal_metric_tensor 240s Found explicit loop category alias: c for cell 240s Target id: _exptl_crystal_face.hkl 240s Found explicit loop category alias: f for exptl_crystal_face 240s Target id: _atom_sites_fract_transform.matrix 240s Found explicit loop category alias: a for atom_sites_fract_transform 240s Target id: _atom_sites_fract_transform.vector 240s Found explicit loop category alias: t for atom_sites_fract_transform 240s Target id: _cell.reciprocal_angle_beta 240s Found explicit loop category alias: c for cell 240s Target id: _refln.d_spacing 240s Target id: _space_group_symop.id 240s Target id: _refln.intensity_calc 240s Target id: _atom_sites_cartn_transform.mat_12 240s Target id: _refln.phase_calc 240s Target id: geom_angle 240s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 240s dmin = ciffile['_geom.bond_distance_min'] 240s __pyallitems = {'_model_site.index', '_model_site.type_symbol', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.radius_contact', '_model_site.adp_matrix_beta'} 240s print('names in cat = %s' % repr(__pyallitems)) 240s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 240s print('names in cat -> %s' % repr(__pycitems)) 240s if len(__pycitems)==0: 240s __pydummy = ciffile['_model_site.label'] 240s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 240s print('After category creation, names in cat ->' + repr(__pycitems)) 240s 240s __loop_range1 = range(len(ciffile[__pycitems[0]])) 240s for i in __loop_range1: 240s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 240s __pyallitems = {'_model_site.index', '_model_site.type_symbol', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.radius_contact', '_model_site.adp_matrix_beta'} 240s print('names in cat = %s' % repr(__pyallitems)) 240s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 240s print('names in cat -> %s' % repr(__pycitems)) 240s if len(__pycitems)==0: 240s __pydummy = ciffile['_model_site.label'] 240s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 240s print('After category creation, names in cat ->' + repr(__pycitems)) 240s 240s __loop_range2 = range(len(ciffile[__pycitems[0]])) 240s for j in __loop_range2: 240s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 240s continue 240s 240s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 240s 240s d1 = numpy.linalg.norm( v1) 240s 240s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 240s continue 240s 240s 240s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 240s 240s __pyallitems = {'_model_site.index', '_model_site.type_symbol', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.radius_contact', '_model_site.adp_matrix_beta'} 240s print('names in cat = %s' % repr(__pyallitems)) 240s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 240s print('names in cat -> %s' % repr(__pycitems)) 240s if len(__pycitems)==0: 240s __pydummy = ciffile['_model_site.label'] 240s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 240s print('After category creation, names in cat ->' + repr(__pycitems)) 240s 240s __loop_range3 = range(len(ciffile[__pycitems[0]])) 240s __loop_range3 = [a for a in __loop_range3 if a > j] 240s for k in __loop_range3: 240s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 240s continue 240s 240s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 240s 240s d2 = numpy.linalg.norm( v2) 240s 240s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 240s continue 240s 240s 240s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 240s 240s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 240s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 240s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 240s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 240s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 240s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 240s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 240s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 240s 240s 240s 240s 240s 240s 240s 240s 240s Target id: _diffrn_reflns_transf_matrix.tij 240s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 240s Target id: _atom_site_aniso.matrix_b 240s Found explicit loop category alias: a for atom_site_aniso 240s Target id: _atom_type_scat.hi_ang_fox_coeffs 240s Found explicit loop category alias: t for atom_type_scat 240s Target id: _atom_type.number_in_cell 240s Found explicit loop category alias: t for atom_type 240s Target id: _geom_hbond.distance_ha 240s Found explicit loop category alias: g for geom_hbond 240s Found category used as item tag: subscribing 240s Set sub_subject to atom_site 240s Found category used as item tag: subscribing 240s Set sub_subject to atom_site 240s Target id: geom_bond 240s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 240s dmin = ciffile['_geom.bond_distance_min'] 240s __pyallitems = {'_model_site.index', '_model_site.type_symbol', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.radius_contact', '_model_site.adp_matrix_beta'} 240s print('names in cat = %s' % repr(__pyallitems)) 240s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 240s print('names in cat -> %s' % repr(__pycitems)) 240s if len(__pycitems)==0: 240s __pydummy = ciffile['_model_site.label'] 240s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 240s print('After category creation, names in cat ->' + repr(__pycitems)) 240s 240s __loop_range1 = range(len(ciffile[__pycitems[0]])) 240s for i in __loop_range1: 240s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 240s __pyallitems = {'_model_site.index', '_model_site.type_symbol', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.radius_contact', '_model_site.adp_matrix_beta'} 240s print('names in cat = %s' % repr(__pyallitems)) 240s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 240s print('names in cat -> %s' % repr(__pycitems)) 240s if len(__pycitems)==0: 240s __pydummy = ciffile['_model_site.label'] 240s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 240s print('After category creation, names in cat ->' + repr(__pycitems)) 240s 240s __loop_range2 = range(len(ciffile[__pycitems[0]])) 240s for j in __loop_range2: 240s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 240s continue 240s 240s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 240s 240s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 240s continue 240s 240s 240s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 240s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 240s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 240s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 240s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 240s 240s 240s 240s 240s 240s 240s Target id: _model_site.cartn_xyz 240s Found explicit loop category alias: m for model_site 240s Target id: _exptl_crystal.colour 240s Target id: _space_group_symop.rt 240s Target id: _cell.reciprocal_angle_gamma 240s Found explicit loop category alias: c for cell 240s Target id: _atom_sites_cartn_transform.mat_22 240s Target id: _atom_sites_cartn_transform.mat_21 240s Target id: _space_group.multiplicity 240s Target id: _cell.reciprocal_vector_a 240s Found explicit loop category alias: c for cell 240s Target id: geom_torsion 240s Syntax error at position 1410, line 23172 token =, value = 240s Surrounding text: .atom_site_label_1 = m1.label 240s .atom_site_label_2 *= m2.label 240s .atom_site_label_3 = m3.label 240s 240s Syntax error in method for geom_torsion; leaving as is 240s ("", 'SyntaxError()') 240s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 240s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 240s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 240s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 240s ~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 240s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 240s tok = call_errorfunc(self.errorfunc, errtoken, self) 240s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 240s r = errorfunc(token) 240s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 240s raise SyntaxError 240s None 240s Target id: _atom_sites_cartn_transform.mat_32 240s Target id: _diffrn_standard_refln.hkl 240s Found explicit loop category alias: d for diffrn_standard_refln 240s Target id: _refln.b_calc 240s Target id: _cell_measurement_refln.hkl 240s Found explicit loop category alias: c for cell_measurement_refln 240s Target id: _atom_type.radius_contact 240s Target id: _cell.reciprocal_length_a 240s Target id: _model_site.adp_eigen_system 240s Target id: _atom_type_scat.dispersion_real 240s Found explicit loop category alias: q for atom_type_scat 240s Target id: _model_site.radius_bond 240s Found explicit loop category alias: m for model_site 240s Found category used as item tag: subscribing 240s Set sub_subject to atom_type 240s Target id: _model_site.fract_xyz 240s Found explicit loop category alias: m for model_site 240s Found category used as item tag: subscribing 240s Set sub_subject to atom_site 240s Target id: _diffrn_orient_refln.hkl 240s Found explicit loop category alias: a for diffrn_orient_refln 240s Target id: _geom_bond.distance 240s Found explicit loop category alias: b for geom_bond 240s Found category used as item tag: subscribing 240s Set sub_subject to atom_site 240s Target id: _atom_sites_cartn_transform.mat_13 240s Target id: _refine_diff.density_max 240s Target id: _reflns.limit_max 240s Found explicit loop category alias: t for reflns 240s Target id: _cell.convert_uij_to_betaij 240s Found explicit loop category alias: c for cell 240s Target id: _refln.f_squared_meas_su 240s Target id: _atom_site_aniso.type_symbol 240s Target id: _geom_angle.value 240s Found explicit loop category alias: a for geom_angle 240s Found category used as item tag: subscribing 240s Set sub_subject to atom_site 240s Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] 240s Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] 240s Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 240s Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] 240s Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] 240s Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"] 240s Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] 240s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 240s def SymKey (s,ciffile): 240s if s=='.': 240s n = 1 240s 240s else: 240s n = int( s[0]) 240s 240s SymKey = n 240s 240s 240s return SymKey 240s 240s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 240s def Closest (v,w,ciffile): 240s d = numpy.subtract(v,w) 240s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 240s 240s Closest = list( [drel_runtime.drel_add(v,t),t]) 240s 240s 240s return Closest 240s 240s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 240s def AtomType (s,ciffile): 240s m = len( s) 240s n = 1 240s 240s if m>1 and s[1] not in '0123456789': 240s n = 2 240s 240s 240s if m>2 and s[2] in '+-': 240s n = 3 240s 240s 240s if m>3 and s[3] in '+-': 240s n = 4 240s 240s 240s AtomType = s[0:n] 240s 240s 240s return AtomType 240s 240s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 240s def SeitzFromJones (j,ciffile): 240s joneschrs = "123456xyz/,+- " 240s s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') 240s 240s axis = 0 240s 240s sign = 1 240s 240s inum = 0 240s 240s for i in range(0,numpy.subtract(len( j),1)+1,1): 240s c = j[i] 240s if c not in joneschrs: 240s print( 'illegal char in symmetry xyz') 240s 240s 240s if c==' ': 240s continue 240s 240s 240s if c==',': 240s axis = drel_runtime.aug_add(axis,1) 240s inum = 0 240s 240s sign = 1 240s 240s 240s elif c=='+': 240s sign = drel_runtime.drel_dot(+1,1) 240s 240s elif c=='-': 240s sign = drel_runtime.drel_dot(-1,1) 240s 240s elif c=='x': 240s s[axis,0] = sign 240s 240s elif c=='y': 240s s[axis,1] = sign 240s 240s elif c=='z': 240s s[axis,2] = sign 240s 240s else: 240s if inum==0: 240s m = int( c) 240s 240s if inum==1 and c!='/': 240s print( 'illegal num in symmetry xyz') 240s 240s 240s if inum==2: 240s n = int( c) 240s if n==5: 240s print( 'illegal translation in symmetry xyz') 240s 240s 240s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 240s 240s sign = 1 240s 240s 240s 240s inum = drel_runtime.aug_add(inum,1) 240s 240s 240s 240s 240s 240s SeitzFromJones = s 240s 240s 240s return SeitzFromJones 241s . 241s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 241s def Symop (n,t,ciffile): 241s d = drel_runtime.drel_add(t,5) 241s Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) 241s 241s 241s return Symop 241s 241s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 241s def SymLat (s,ciffile): 241s if s[0]==' ': 241s v = StarList([5,5,5]) 241s 241s else: 241s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 241s 241s SymLat = numpy.subtract(v,5) 241s 241s 241s return SymLat 241s 241s Set sub_subject to space_group_symop 241s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 241s def SymEquiv (c,x,ciffile): 241s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 241s SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) 241s 241s 241s return SymEquiv 241s 241s _exptl_crystal.density_diffrn: is_value False provide_value False value '1.444' 241s All recursive calls will set allow_defaults to False 241s Recursion watch: call stack: ['_exptl_crystal.density_diffrn'] 241s Aliases for _exptl_crystal.density_diffrn: [('_exptl_crystal.density_diffrn', ['_exptl_crystal.density_diffrn', '_exptl_crystal_density_diffrn'])] 241s Executing function for _exptl_crystal.density_diffrn: 241s Recursion watch: call stack: ['_exptl_crystal.density_diffrn', '_cell.atomic_mass'] 241s Aliases for _cell.atomic_mass: [('_cell.atomic_mass', ['_cell.atomic_mass'])] 241s Executing function for _cell.atomic_mass: 241s names in cat = {'_atom_type_scat.Cromer_Mann_b1', '_atom_type.number_in_cell', '_atom_type_scat.Cromer_Mann_b2', '_atom_type_scat.Cromer_Mann_a1', '_atom_type.atomic_number', '_atom_type.analytical_mass_percent', '_atom_type.key', '_atom_type_scat.Cromer_Mann_b3', '_atom_type_scat.versus_stol_list', '_atom_type_scat.length_neutron', '_atom_type_scat.Cromer_Mann_a2', '_atom_type_scat.dispersion_imag_mo', '_atom_type.atomic_mass', '_atom_type_scat.hi_ang_Fox_coeffs', '_atom_type_scat.hi_ang_Fox_c1', '_atom_type_scat.dispersion_imag', '_atom_type_scat.dispersion_source', '_atom_type.element_symbol', '_atom_type_scat.source', '_atom_type_scat.hi_ang_Fox_c3', '_atom_type_scat.dispersion_real_mo', '_atom_type_scat.dispersion_imag_cu', '_atom_type.radius_contact', '_atom_type.display_colour', '_atom_type.radius_bond', '_atom_type_scat.hi_ang_Fox_c2', '_atom_type_scat.dispersion', '_atom_type.oxidation_number', '_atom_type.description', '_atom_type.symbol', '_atom_type_scat.hi_ang_Fox_c0', '_atom_type_scat.dispersion_real', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type_scat.Cromer_Mann_c', '_atom_type.electron_count', '_atom_type_scat.Cromer_Mann_a4', '_atom_type_scat.Cromer_Mann_b4', '_atom_type_scat.dispersion_real_cu', '_atom_type_scat.Cromer_Mann_a3'} 241s names in cat -> ['_atom_type.number_in_cell', '_atom_type.atomic_mass', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type.oxidation_number', '_atom_type.symbol', '_atom_type_scat.dispersion_real'] 241s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 241s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 241s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 241s Multiply 12.0 and 15.999 241s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 241s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 241s Multiply 28.0 and 12.011 241s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 241s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 241s Multiply 24.0 and 1.008 241s Set _cell.atomic_mass to derived value 552.488 241s Multiply 1.6605 and 552.488 241s _cell.volume: is_value False provide_value True value '635.3' 241s Set _exptl_crystal.density_diffrn to derived value np.float64(1.4440521391468601) 241s Result: np.float64(1.4440521391468601) Target: '1.444' 241s CIF_CORE3.0.06 is a DDLm dictionary 241s Import mode All applied to following frames 241s ['_diffrn_refln.counts_bg_1', '_atom_site_aniso.u_33', '_geom_hbond.atom_site_label_d', '_diffrn_orient_matrix.ub_22', '_atom_site.label_component_6', '_diffrn_standard_refln.index_k', '_atom_site_aniso.b_13', '_atom_type.element_symbol', '_geom_contact.atom_site_label_2', '_diffrn_orient_refln.angle_omega', '_reflns.limit_h_min', '_reflns.limit_l_min', '_exptl_crystal_face.diffr_kappa', '_atom_type_scat.hi_ang_fox_c2', '_diffrn_orient_matrix.ub_31', '_atom_site.cartn_x_su', '_geom_torsion.site_symmetry_4', '_atom_site_aniso.u_33_su', '_atom_type_scat.cromer_mann_b2', '_diffrn_orient_refln.angle_kappa', '_diffrn_refln.counts_total', '_atom_site_aniso.b_23_su', '_cell_measurement_refln.index_k', '_diffrn_reflns_transf_matrix.12', '_diffrn_orient_refln.angle_chi', '_atom_site.cartn_y_su', '_cell.length_a', '_diffrn_refln.index_k', '_atom_site_aniso.u_23_su', '_diffrn_orient_matrix.ub_32', '_diffrn_refln.angle_psi', '_atom_site.label_component_4', '_cell_measurement_refln.index_h', '_atom_site_aniso.b_22', '_cell.angle_gamma_su', '_cell_measurement_refln.index_l', '_geom_torsion.atom_site_label_2', '_exptl_crystal_face.diffr_chi', '_geom_angle.site_symmetry_3', '_diffrn_refln.index_h', '_exptl_crystal_face.diffr_psi', '_geom_angle.site_symmetry_1', '_atom_sites_cartn_transform.vec_2', '_cell.angle_beta', '_atom_sites_fract_transform.mat_22', '_atom_site_aniso.b_11_su', '_atom_sites_fract_transform.mat_13', '_reflns.limit_k_min', '_diffrn_reflns_transf_matrix.13', '_geom_bond.atom_site_label_1', '_diffrn_refln.counts_bg_2', '_diffrn_reflns.limit_l_min', '_atom_site_aniso.u_11', '_atom_sites_cartn_transform.mat_11', '_diffrn_orient_matrix.ub_13', '_diffrn_reflns.limit_l_max', '_atom_sites_fract_transform.mat_11', '_display_colour.blue', '_refln.index_l', '_diffrn_orient_refln.angle_psi', '_atom_sites_fract_transform.mat_23', '_atom_type.atomic_mass', '_atom_sites_fract_transform.mat_31', '_geom_angle.atom_site_label_3', '_atom_site_aniso.b_33', '_atom_site_aniso.b_11', '_diffrn_reflns_transf_matrix.11', '_geom_bond.site_symmetry_1', '_atom_site.fract_y_su', '_geom_torsion.atom_site_label_4', '_reflns.limit_l_max', '_atom_site.fract_z_su', '_diffrn_refln.counts_peak', '_space_group.name_h-m_ref', '_atom_site.label_component_2', '_cell.angle_beta_su', '_atom_site_aniso.u_23', '_geom_torsion.site_symmetry_2', '_diffrn_orient_refln.index_l', '_atom_sites_cartn_transform.mat_33', '_geom_torsion.atom_site_label_3', '_atom_site.label_component_1', '_atom_sites_cartn_transform.mat_31', '_geom_angle.atom_site_label_1', '_diffrn_orient_refln.index_k', '_atom_sites_fract_transform.mat_33', '_atom_site_aniso.u_11_su', '_atom_sites_cartn_transform.mat_23', '_cell.length_b_su', '_exptl_crystal_appearance.hue', '_atom_site.label_component_3', '_geom_bond.atom_site_label_2', '_atom_site.fract_z', '_cell.angle_alpha_su', '_diffrn_orient_matrix.ub_11', '_atom_sites_fract_transform.vec_3', '_display_colour.red', '_diffrn_reflns_transf_matrix.31', '_atom_site.fract_y', '_atom_site_aniso.b_13_su', '_geom_torsion.site_symmetry_3', '_diffrn_reflns.limit_h_min', '_diffrn_standard_refln.index_h', '_cell.angle_gamma', '_atom_site_aniso.u_13_su', '_atom_type_scat.hi_ang_fox_c1', '_diffrn_reflns_transf_matrix.22', '_atom_site.label', '_atom_type.electron_count', '_atom_type_scat.cromer_mann_c', '_diffrn_orient_refln.index_h', '_model_site.symop', '_atom_site_aniso.u_22', '_geom_angle.site_symmetry_2', '_atom_site.fract_x', '_atom_type.atomic_number', '_diffrn_orient_matrix.ub_23', '_atom_site.cartn_z', '_atom_sites_fract_transform.mat_12', '_diffrn_orient_matrix.ub_12', '_atom_type_scat.cromer_mann_b1', '_geom_hbond.site_symmetry_h', '_atom_type.display_colour', '_atom_site_aniso.b_12_su', '_diffrn_refln.angle_phi', '_diffrn_refln.angle_theta', '_reflns.limit_h_max', '_geom_torsion.atom_site_label_1', '_atom_type_scat.hi_ang_fox_c0', '_diffrn_source.target', '_geom_torsion.site_symmetry_1', '_geom_hbond.atom_site_label_h', '_diffrn_reflns_transf_matrix.23', '_atom_type_scat.dispersion_imag_mo', '_diffrn_orient_matrix.ub_33', '_atom_site_aniso.b_23', '_exptl_crystal_face.index_h', '_refln.index_k', '_diffrn_refln.counts_net', '_diffrn_orient_matrix.ub_21', '_atom_site.cartn_x', '_atom_sites_cartn_transform.vec_1', '_cell.angle_alpha', '_atom_type_scat.cromer_mann_b4', '_atom_site.fract_x_su', '_geom_hbond.site_symmetry_d', '_atom_sites_cartn_transform.mat_12', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.cromer_mann_a3', '_cell.length_c', '_reflns.limit_k_max', '_exptl_crystal_face.index_k', '_diffrn_reflns_transf_matrix.21', '_diffrn_refln.angle_kappa', '_atom_site_aniso.b_22_su', '_diffrn_orient_refln.angle_theta', '_cell.length_a_su', '_atom_site_aniso.u_12_su', '_atom_type_scat.cromer_mann_a2', '_geom_contact.site_symmetry_1', '_atom_sites_cartn_transform.vec_3', '_atom_type.radius_bond', '_atom_sites_cartn_transform.mat_22', '_atom_site.cartn_y', '_atom_sites_cartn_transform.mat_21', '_atom_type_scat.dispersion_real_cu', '_atom_sites_fract_transform.mat_32', '_geom_contact.atom_site_label_1', '_geom_hbond.site_symmetry_a', '_atom_site_aniso.b_33_su', '_diffrn_refln.angle_chi', '_atom_sites_cartn_transform.mat_32', '_atom_sites_fract_transform.vec_1', '_cell.length_b', '_atom_site.cartn_z_su', '_atom_type_scat.cromer_mann_b3', '_atom_site_aniso.u_13', '_diffrn_refln.index_l', '_diffrn_reflns_transf_matrix.32', '_atom_site_aniso.b_12', '_atom_sites_fract_transform.vec_2', '_atom_type_scat.hi_ang_fox_c3', '_diffrn_orient_refln.angle_phi', '_geom_contact.site_symmetry_2', '_atom_type_scat.cromer_mann_a1', '_diffrn_reflns.limit_k_min', '_display_colour.green', '_refln.index_h', '_atom_type_scat.dispersion_real_mo', '_diffrn_reflns.limit_h_max', '_geom_hbond.atom_site_label_a', '_diffrn_standard_refln.index_l', '_diffrn_refln.angle_omega', '_exptl_crystal_face.diffr_phi', '_atom_sites_cartn_transform.mat_13', '_exptl_crystal_face.index_l', '_model_site.display_colour', '_atom_site_aniso.u_22_su', '_cell.length_c_su', '_diffrn_reflns.limit_k_max', '_space_group.name_schoenflies', '_atom_type_scat.cromer_mann_a4', '_atom_site.label_component_0', '_atom_site.label_component_5', '_atom_site_aniso.u_12', '_geom_bond.site_symmetry_2', '_display_colour.hue', '_diffrn_reflns_transf_matrix.33', '_atom_sites_fract_transform.mat_21'] 241s TEMPL_ATTR1.4.08 is a DDLm dictionary 241s Import mode All applied to following frames 241s [] 241s Loopable cats:[] 241s Expansion list:{} 241s Expansion cat/obj values: {} 241s Keys for categories{} 241s Added file:///tmp/autopkgtest.Sdh1QQ/build.422/src/dictionaries/templ_attr.cif to cached dictionaries 241s COM_VAL1.4.05 is a DDLm dictionary 241s Import mode All applied to following frames 241s [] 241s Loopable cats:[] 241s Expansion list:{} 241s Expansion cat/obj values: {} 241s Keys for categories{} 241s Added file:///tmp/autopkgtest.Sdh1QQ/build.422/src/dictionaries/templ_enum.cif to cached dictionaries 241s Loopable cats:['diffrn_standard_refln', 'diffrn_radiation_wavelength', 'geom_hbond', 'diffrn_orient_refln', 'atom_site_aniso', 'space_group_wyckoff', 'publ_author', 'diffrn_attenuator', 'refine_ls_class', 'publ_manuscript_incl_extra', 'atom_type', 'model_site', 'audit_link', 'reflns_class', 'display_colour', 'valence_ref', 'journal_index', 'reflns_shell', 'publ_body', 'geom_contact', 'citation_author', 'valence_param', 'diffrn_refln', 'atom_type_scat', 'publ_contact_author', 'space_group_symop', 'diffrn_scale_group', 'geom_angle', 'cell_measurement_refln', 'geom_bond', 'chemical_conn_atom', 'reflns_scale', 'chemical_conn_bond', 'geom_torsion', 'exptl_crystal_face', 'citation', 'refln', 'citation_editor', 'audit_contact_author', 'audit_author', 'atom_site', 'diffrn_reflns_class', 'space_group_generator'] 241s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 241s Expansion cat/obj values: {('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12']} 242s Keys for categories{'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'publ_author': [['_publ_author.name']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'refine_ls_class': [['_refine_ls_class.code']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'model_site': [['_model_site.label', '_model_site.symop']], 'audit_link': [['_audit_link.block_code']], 'reflns_class': [['_reflns_class.code']], 'display_colour': [['_display_colour.hue']], 'valence_ref': [['_valence_ref.id']], 'journal_index': [['_journal_index.id']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'publ_body': [['_publ_body.label']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'valence_param': [['_valence_param.id']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'publ_contact_author': [['_publ_contact_author.name']], 'space_group_symop': [['_space_group_symop.id']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'reflns_scale': [['_reflns_scale.group_code']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'citation': [['_citation.id']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'audit_contact_author': [['_audit_contact_author.name']], 'audit_author': [['_audit_author.name']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'space_group_generator': [['_space_group_generator.key']]} 242s Doing full dictionary initialisation 242s Target id: _diffrn_orient_matrix.ubij 242s Found explicit loop category alias: o for diffrn_orient_matrix 242s Target id: _space_group_symop.r 242s Target id: _refln.sin_theta_over_lambda 242s Found explicit loop category alias: r for refln 242s Target id: _cell.atomic_mass 242s Target id: _cell.metric_tensor 242s Found explicit loop category alias: c for cell 242s Target id: _geom_hbond.distance_da 242s Found explicit loop category alias: g for geom_hbond 242s Found category used as item tag: subscribing 242s Set sub_subject to atom_site 242s Found category used as item tag: subscribing 242s Set sub_subject to atom_site 242s Target id: _display_colour.rgb 242s Found explicit loop category alias: c for display_colour 242s Target id: _atom_site.cartn_xyz 242s Found explicit loop category alias: a for atom_site 242s Target id: _atom_site_aniso.matrix_u 242s Found explicit loop category alias: a for atom_site_aniso 242s Target id: _refln.form_factor_table 242s Found explicit loop category alias: r for refln 242s Target id: _exptl_crystal.density_diffrn 242s Target id: _refine_ls.f_calc_precision 242s Target id: _atom_type_scat.dispersion 242s Found explicit loop category alias: s for atom_type_scat 242s Target id: _refine_diff.density_rms 242s Target id: _refln.a_calc 242s Target id: _refln.f_meas 242s Target id: _model_site.adp_matrix_beta 242s Found explicit loop category alias: m for model_site 242s Set sub_subject to atom_site 242s Set sub_subject to space_group_symop 242s Target id: _refln.f_meas_su 242s Target id: _space_group_symop.seitz_matrix 242s Target id: _refine_ls.r_factor_all 242s Target id: _atom_type_scat.cromer_mann_coeffs 242s Found explicit loop category alias: t for atom_type_scat 242s Target id: _geom_contact.distance 242s Found explicit loop category alias: c for geom_contact 242s Found category used as item tag: subscribing 242s Set sub_subject to atom_site 242s Target id: _atom_sites_cartn_transform.mat_11 242s Target id: atom_type 242s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 242s typelist = list() 242s __pyallitems = {'_atom_site.Cartn_y_su', '_atom_site.disorder_assembly', '_atom_site_aniso.B_23_su', '_atom_site.fract_y', '_atom_site_aniso.B_22', '_atom_site.calc_flag', '_atom_site.label_component_6', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_12', '_atom_site.Cartn_x_su', '_atom_site.refinement_flags_occupancy', '_atom_site.Cartn_z', '_atom_site.Cartn_x', '_atom_site.Cartn_y', '_atom_site_aniso.U_13_su', '_atom_site.U_iso_or_equiv', '_atom_site.type_symbol', '_atom_site.calc_attached_atom', '_atom_site.label', '_atom_site.Wyckoff_symbol', '_atom_site.constraints', '_atom_site.chemical_conn_number', '_atom_site.occupancy_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_23', '_atom_site_aniso.U_23_su', '_atom_site_aniso.matrix_B', '_atom_site.fract_x', '_atom_site_aniso.ratio', '_atom_site.fract_xyz', '_atom_site.tensor_beta', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.B_12_su', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22', '_atom_site.description', '_atom_site.fract_y_su', '_atom_site.fract_z_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_11_su', '_atom_site.label_component_2', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_11_su', '_atom_site.restraints', '_atom_site_aniso.U_11', '_atom_site_aniso.U_12_su', '_atom_site.adp_type', '_atom_site_aniso.B_22_su', '_atom_site.occupancy', '_atom_site_aniso.B_13', '_atom_site.label_component_1', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_12', '_atom_site.label_component_4', '_atom_site.disorder_group', '_atom_site.refinement_flags', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_23', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.B_33_su', '_atom_site.fract_x_su', '_atom_site.site_symmetry_order', '_atom_site.B_iso_or_equiv', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_11', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_13', '_atom_site.label_component_3', '_atom_site_aniso.B_33', '_atom_site.fract_z', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_0', '_atom_site_aniso.U_22_su', '_atom_site.label_component_5', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Cartn_z_su', '_atom_site.attached_hydrogens'} 242s print('names in cat = %s' % repr(__pyallitems)) 242s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 242s print('names in cat -> %s' % repr(__pycitems)) 242s if len(__pycitems)==0: 242s __pydummy = ciffile['_atom_site.label'] 242s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 242s print('After category creation, names in cat ->' + repr(__pycitems)) 242s 242s __loop_range1 = range(len(ciffile[__pycitems[0]])) 242s for __pi1 in __loop_range1: 242s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 242s if type not in typelist: 242s typelist = drel_runtime.aug_append(typelist,type) 242s 242s 242s 242s for type in copy(typelist): 242s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 242s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 242s 242s 242s 242s Target id: _cell.volume 242s Found explicit loop category alias: c for cell 242s Target id: model_site 242s Found category used as item tag: subscribing 242s Set sub_subject to atom_type 242s Found category used as item tag: subscribing 242s Set sub_subject to atom_type 242s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 242s atomlist = list() 242s __pyallitems = {'_atom_site.Cartn_y_su', '_atom_site.disorder_assembly', '_atom_site_aniso.B_23_su', '_atom_site.fract_y', '_atom_site_aniso.B_22', '_atom_site.calc_flag', '_atom_site.label_component_6', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_12', '_atom_site.Cartn_x_su', '_atom_site.refinement_flags_occupancy', '_atom_site.Cartn_z', '_atom_site.Cartn_x', '_atom_site.Cartn_y', '_atom_site_aniso.U_13_su', '_atom_site.U_iso_or_equiv', '_atom_site.type_symbol', '_atom_site.calc_attached_atom', '_atom_site.label', '_atom_site.Wyckoff_symbol', '_atom_site.constraints', '_atom_site.chemical_conn_number', '_atom_site.occupancy_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_23', '_atom_site_aniso.U_23_su', '_atom_site_aniso.matrix_B', '_atom_site.fract_x', '_atom_site_aniso.ratio', '_atom_site.fract_xyz', '_atom_site.tensor_beta', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.B_12_su', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22', '_atom_site.description', '_atom_site.fract_y_su', '_atom_site.fract_z_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_11_su', '_atom_site.label_component_2', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_11_su', '_atom_site.restraints', '_atom_site_aniso.U_11', '_atom_site_aniso.U_12_su', '_atom_site.adp_type', '_atom_site_aniso.B_22_su', '_atom_site.occupancy', '_atom_site_aniso.B_13', '_atom_site.label_component_1', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_12', '_atom_site.label_component_4', '_atom_site.disorder_group', '_atom_site.refinement_flags', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_23', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.B_33_su', '_atom_site.fract_x_su', '_atom_site.site_symmetry_order', '_atom_site.B_iso_or_equiv', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_11', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_13', '_atom_site.label_component_3', '_atom_site_aniso.B_33', '_atom_site.fract_z', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_0', '_atom_site_aniso.U_22_su', '_atom_site.label_component_5', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Cartn_z_su', '_atom_site.attached_hydrogens'} 242s print('names in cat = %s' % repr(__pyallitems)) 242s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 242s print('names in cat -> %s' % repr(__pycitems)) 242s if len(__pycitems)==0: 242s __pydummy = ciffile['_atom_site.label'] 242s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 242s print('After category creation, names in cat ->' + repr(__pycitems)) 242s 242s __loop_range1 = range(len(ciffile[__pycitems[0]])) 242s for __pi1 in __loop_range1: 242s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 242s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 242s 242s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 242s 242s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 242s 242s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 242s 242s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 242s 242s 242s molelist = list() 242s dmin = ciffile['_geom.bond_distance_min'] 242s m = 0 242s n = 0 242s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 242s if m1!=0: 242s continue 242s 242s m = drel_runtime.aug_add(m,1) 242s 242s n = drel_runtime.aug_add(n,1) 242s 242s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 242s 242s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 242s 242s while True: 242s connect = "no" 242s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 242s if m2!=m: 242s continue 242s 242s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 242s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 242s __pyallitems = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 242s print('names in cat = %s' % repr(__pyallitems)) 242s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 242s print('names in cat -> %s' % repr(__pycitems)) 242s if len(__pycitems)==0: 242s __pydummy = ciffile['_space_group_symop.id'] 242s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 242s print('After category creation, names in cat ->' + repr(__pycitems)) 242s 242s __loop_range2 = range(len(ciffile[__pycitems[0]])) 242s for ns in __loop_range2: 242s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 242s bxyz,tran = Closest( axyz,a2,ciffile) 242s 242s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 242s 242s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 242s 242s if d>dmin and d %s' % repr(__pycitems)) 242s if len(__pycitems)==0: 242s __pydummy = ciffile['_model_site.label'] 242s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 242s print('After category creation, names in cat ->' + repr(__pycitems)) 242s 242s __loop_range1 = range(len(ciffile[__pycitems[0]])) 242s for __pi1 in __loop_range1: 242s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 242s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 242s 242s __pyallitems = {'_model_site.index', '_model_site.type_symbol', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.radius_contact', '_model_site.adp_matrix_beta'} 242s print('names in cat = %s' % repr(__pyallitems)) 242s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 242s print('names in cat -> %s' % repr(__pycitems)) 242s if len(__pycitems)==0: 242s __pydummy = ciffile['_model_site.label'] 242s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 242s print('After category creation, names in cat ->' + repr(__pycitems)) 242s 242s __loop_range2 = range(len(ciffile[__pycitems[0]])) 242s for __pi2 in __loop_range2: 242s if ciffile["_model_site.symop"][__pi2]!='1_555': 242s continue 242s 242s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 242s 242s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 242s 242s label = ciffile["_model_site.label"][__pi2] 242s 242s __pyallitems = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 242s print('names in cat = %s' % repr(__pyallitems)) 242s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 242s print('names in cat -> %s' % repr(__pycitems)) 242s if len(__pycitems)==0: 242s __pydummy = ciffile['_space_group_symop.id'] 242s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 242s print('After category creation, names in cat ->' + repr(__pycitems)) 242s 242s __loop_range3 = range(len(ciffile[__pycitems[0]])) 242s for ns in __loop_range3: 242s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) 242s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 242s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 242s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 242s tran = list( StarList([i,j,k])) 242s bxyz = drel_runtime.drel_add(axyz,tran) 242s 242s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 242s 242s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 242s 242s if dradc: 242s continue 242s 242s 242s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 242s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 242s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 242s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 242s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 242s 242s 242s 242s 242s 242s 242s 242s 242s 242s 242s 242s 242s Target id: _exptl_crystal.f_000 242s Target id: _geom_hbond.angle_dha 242s Found explicit loop category alias: a for geom_hbond 242s Found category used as item tag: subscribing 242s Set sub_subject to atom_site 242s Target id: _atom_sites_cartn_transform.mat_23 242s Target id: _atom_type.key 242s Target id: _refln.a_meas 242s Target id: _refln.f_calc 242s Target id: _cell.reciprocal_angle_alpha 242s Found explicit loop category alias: c for cell 242s Target id: _refine_diff.density_min 242s Target id: _refln.f_squared_meas 242s Target id: _cell.reciprocal_vector_c 242s Found explicit loop category alias: c for cell 242s Target id: _cell.vector_b 242s Target id: _cell.reciprocal_orthogonal_matrix 242s Target id: _atom_type_scat.dispersion_imag 242s Found explicit loop category alias: q for atom_type_scat 242s Target id: _refln.b_meas 242s Target id: _atom_site.type_symbol 242s Target id: _refln.f_squared_calc 242s Target id: _atom_site.fract_xyz 242s Found explicit loop category alias: a for atom_site 242s Target id: _cell.reciprocal_length_c 242s Target id: _atom_site.tensor_beta 242s Found explicit loop category alias: a for atom_site 242s Target id: _model_site.radius_contact 242s Found explicit loop category alias: m for model_site 242s Found category used as item tag: subscribing 242s Set sub_subject to atom_type 242s Target id: _space_group.crystal_system 242s Target id: _space_group_symop.t 242s Target id: _cell.orthogonal_matrix 242s Found explicit loop category alias: c for cell 242s Target id: _reflns.limit_min 242s Found explicit loop category alias: t for reflns 242s Target id: _cell.reciprocal_metric_tensor 242s Found explicit loop category alias: c for cell 242s Target id: _exptl_crystal_face.hkl 242s Found explicit loop category alias: f for exptl_crystal_face 242s Target id: _atom_sites_fract_transform.matrix 242s Found explicit loop category alias: a for atom_sites_fract_transform 242s Target id: _atom_sites_fract_transform.vector 242s Found explicit loop category alias: t for atom_sites_fract_transform 242s Target id: _cell.reciprocal_angle_beta 242s Found explicit loop category alias: c for cell 242s Target id: _refln.d_spacing 242s Target id: _space_group_symop.id 242s Target id: _refln.intensity_calc 242s Target id: _atom_sites_cartn_transform.mat_12 242s Target id: _refln.phase_calc 242s Target id: geom_angle 242s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 242s dmin = ciffile['_geom.bond_distance_min'] 242s __pyallitems = {'_model_site.index', '_model_site.type_symbol', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.radius_contact', '_model_site.adp_matrix_beta'} 242s print('names in cat = %s' % repr(__pyallitems)) 242s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 242s print('names in cat -> %s' % repr(__pycitems)) 242s if len(__pycitems)==0: 242s __pydummy = ciffile['_model_site.label'] 242s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 242s print('After category creation, names in cat ->' + repr(__pycitems)) 242s 242s __loop_range1 = range(len(ciffile[__pycitems[0]])) 242s for i in __loop_range1: 242s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 242s __pyallitems = {'_model_site.index', '_model_site.type_symbol', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.radius_contact', '_model_site.adp_matrix_beta'} 242s print('names in cat = %s' % repr(__pyallitems)) 242s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 242s print('names in cat -> %s' % repr(__pycitems)) 242s if len(__pycitems)==0: 242s __pydummy = ciffile['_model_site.label'] 242s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 242s print('After category creation, names in cat ->' + repr(__pycitems)) 242s 242s __loop_range2 = range(len(ciffile[__pycitems[0]])) 242s for j in __loop_range2: 242s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 242s continue 242s 242s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 242s 242s d1 = numpy.linalg.norm( v1) 242s 242s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 242s continue 242s 242s 242s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 242s 242s __pyallitems = {'_model_site.index', '_model_site.type_symbol', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.radius_contact', '_model_site.adp_matrix_beta'} 242s print('names in cat = %s' % repr(__pyallitems)) 242s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 242s print('names in cat -> %s' % repr(__pycitems)) 242s if len(__pycitems)==0: 242s __pydummy = ciffile['_model_site.label'] 242s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 242s print('After category creation, names in cat ->' + repr(__pycitems)) 242s 242s __loop_range3 = range(len(ciffile[__pycitems[0]])) 242s __loop_range3 = [a for a in __loop_range3 if a > j] 242s for k in __loop_range3: 242s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 242s continue 242s 242s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 242s 242s d2 = numpy.linalg.norm( v2) 242s 242s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 242s continue 242s 242s 242s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 242s 242s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 242s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 242s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 242s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 242s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 242s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 242s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 242s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 242s 242s 242s 242s 242s 242s 242s 242s 242s Target id: _diffrn_reflns_transf_matrix.tij 242s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 242s Target id: _atom_site_aniso.matrix_b 242s Found explicit loop category alias: a for atom_site_aniso 242s Target id: _atom_type_scat.hi_ang_fox_coeffs 242s Found explicit loop category alias: t for atom_type_scat 242s Target id: _atom_type.number_in_cell 242s Found explicit loop category alias: t for atom_type 242s Target id: _geom_hbond.distance_ha 242s Found explicit loop category alias: g for geom_hbond 242s Found category used as item tag: subscribing 242s Set sub_subject to atom_site 242s Found category used as item tag: subscribing 242s Set sub_subject to atom_site 242s Target id: geom_bond 242s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 242s dmin = ciffile['_geom.bond_distance_min'] 242s __pyallitems = {'_model_site.index', '_model_site.type_symbol', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.radius_contact', '_model_site.adp_matrix_beta'} 242s print('names in cat = %s' % repr(__pyallitems)) 242s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 242s print('names in cat -> %s' % repr(__pycitems)) 242s if len(__pycitems)==0: 242s __pydummy = ciffile['_model_site.label'] 242s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 242s print('After category creation, names in cat ->' + repr(__pycitems)) 242s 242s __loop_range1 = range(len(ciffile[__pycitems[0]])) 242s for i in __loop_range1: 242s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 242s __pyallitems = {'_model_site.index', '_model_site.type_symbol', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.radius_contact', '_model_site.adp_matrix_beta'} 242s print('names in cat = %s' % repr(__pyallitems)) 242s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 242s print('names in cat -> %s' % repr(__pycitems)) 242s if len(__pycitems)==0: 242s __pydummy = ciffile['_model_site.label'] 242s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 242s print('After category creation, names in cat ->' + repr(__pycitems)) 242s 242s __loop_range2 = range(len(ciffile[__pycitems[0]])) 242s for j in __loop_range2: 242s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 242s continue 242s 242s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 242s 242s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 242s continue 242s 242s 242s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 242s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 242s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 242s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 242s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 242s 242s 242s 242s 242s 242s 242s Target id: _model_site.cartn_xyz 242s Found explicit loop category alias: m for model_site 242s Target id: _exptl_crystal.colour 242s Target id: _space_group_symop.rt 242s Target id: _cell.reciprocal_angle_gamma 242s Found explicit loop category alias: c for cell 242s Target id: _atom_sites_cartn_transform.mat_22 242s Target id: _atom_sites_cartn_transform.mat_21 242s Target id: _space_group.multiplicity 242s Target id: _cell.reciprocal_vector_a 242s Found explicit loop category alias: c for cell 242s Target id: geom_torsion 242s Syntax error at position 1410, line 29226 token =, value = 242s Surrounding text: .atom_site_label_1 = m1.label 242s .atom_site_label_2 *= m2.label 242s .atom_site_label_3 = m3.label 242s 242s Syntax error in method for geom_torsion; leaving as is 242s ("", 'SyntaxError()') 242s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 242s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 242s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 242s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 242s ~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 242s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 242s tok = call_errorfunc(self.errorfunc, errtoken, self) 242s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 242s r = errorfunc(token) 242s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 242s raise SyntaxError 242s None 242s Target id: _atom_sites_cartn_transform.mat_32 242s Target id: _diffrn_standard_refln.hkl 242s Found explicit loop category alias: d for diffrn_standard_refln 242s Target id: _refln.b_calc 242s Target id: _cell_measurement_refln.hkl 242s Found explicit loop category alias: c for cell_measurement_refln 242s Target id: _atom_type.radius_contact 242s Target id: _cell.reciprocal_length_a 242s Target id: _model_site.adp_eigen_system 242s Target id: _atom_type_scat.dispersion_real 242s Found explicit loop category alias: q for atom_type_scat 242s Target id: _model_site.radius_bond 242s Found explicit loop category alias: m for model_site 242s Found category used as item tag: subscribing 242s Set sub_subject to atom_type 242s Target id: _model_site.fract_xyz 242s Found explicit loop category alias: m for model_site 242s Found category used as item tag: subscribing 242s Set sub_subject to atom_site 242s Target id: _diffrn_orient_refln.hkl 242s Found explicit loop category alias: a for diffrn_orient_refln 242s Target id: _geom_bond.distance 242s Found explicit loop category alias: b for geom_bond 242s Found category used as item tag: subscribing 242s Set sub_subject to atom_site 242s Target id: _atom_sites_cartn_transform.mat_13 242s Target id: _refine_diff.density_max 242s Target id: _reflns.limit_max 242s Found explicit loop category alias: t for reflns 242s Target id: _cell.convert_uij_to_betaij 242s Found explicit loop category alias: c for cell 242s Target id: _refln.f_squared_meas_su 242s Target id: _atom_site_aniso.type_symbol 242s Target id: _geom_angle.value 242s Found explicit loop category alias: a for geom_angle 242s Found category used as item tag: subscribing 242s Set sub_subject to atom_site 242s Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] 242s Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] 242s Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 242s Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] 242s Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] 242s Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"] 242s Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] 242s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 242s def SymKey (s,ciffile): 242s if s=='.': 242s n = 1 242s 242s else: 242s n = int( s[0]) 242s 242s SymKey = n 242s 242s 242s return SymKey 242s 242s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 242s def Closest (v,w,ciffile): 242s d = numpy.subtract(v,w) 242s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 242s 242s Closest = list( [drel_runtime.drel_add(v,t),t]) 242s 242s 242s return Closest 242s 242s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 242s def AtomType (s,ciffile): 242s m = len( s) 242s n = 1 242s 242s if m>1 and s[1] not in '0123456789': 242s n = 2 242s 242s 242s if m>2 and s[2] in '+-': 242s n = 3 242s 242s 242s if m>3 and s[3] in '+-': 242s n = 4 242s 242s 242s AtomType = s[0:n] 242s 242s 242s return AtomType 242s 242s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 242s def SeitzFromJones (j,ciffile): 242s joneschrs = "123456xyz/,+- " 242s s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') 242s 242s axis = 0 242s 242s sign = 1 242s 242s inum = 0 242s 242s for i in range(0,numpy.subtract(len( j),1)+1,1): 242s c = j[i] 242s if c not in joneschrs: 242s print( 'illegal char in symmetry xyz') 242s 242s 242s if c==' ': 242s continue 242s 242s 242s if c==',': 242s axis = drel_runtime.aug_add(axis,1) 242s inum = 0 242s 242s sign = 1 242s 242s 242s elif c=='+': 242s sign = drel_runtime.drel_dot(+1,1) 242s 242s elif c=='-': 242s sign = drel_runtime.drel_dot(-1,1) 242s 242s elif c=='x': 242s s[axis,0] = sign 242s 242s elif c=='y': 242s s[axis,1] = sign 242s 242s elif c=='z': 242s s[axis,2] = sign 242s 242s else: 242s if inum==0: 242s m = int( c) 242s 242s if inum==1 and c!='/': 242s print( 'illegal num in symmetry xyz') 242s 242s 242s if inum==2: 242s n = int( c) 242s if n==5: 242s print( 'illegal translation in symmetry xyz') 242s 242s 242s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 242s 242s sign = 1 242s 242s 242s 242s inum = drel_runtime.aug_add(inum,1) 242s 242s 242s 242s 242s 242s SeitzFromJones = s 242s 242s 242s return SeitzFromJones 242s 242s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 242s def Symop (n,t,ciffile): 242s d = drel_runtime.drel_add(t,5) 242s Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) 242s 242s 242s return Symop 242s 242s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 242s def SymLat (s,ciffile): 242s if s[0]==' ': 242s v = StarList([5,5,5]) 242s 242s else: 242s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 242s 242s SymLat = numpy.subtract(v,5) 242s 242s 242s return SymLat 242s 242s Set sub_subject to space_group_symop 242s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 242s def SymEquiv (c,x,ciffile): 242s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 242s SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) 242s 242s 242s return SymEquiv 242s 242s _model_site.adp_eigen_system: is_value False provide_value True value ['?', '?'] 242s All recursive calls will set allow_defaults to False 242s Recursion watch: call stack: ['_model_site.adp_eigen_system'] 242s Aliases for _model_site.adp_eigen_system: [] 242s Executing function for _model_site.adp_eigen_system: 242s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta'] 242s Aliases for _model_site.adp_matrix_beta: [('_model_site.adp_matrix_beta', ['_model_site.adp_matrix_beta'])] 242s Executing function for _model_site.adp_matrix_beta: 242s _model_site.label: is_value False provide_value True value ['o1', 'o2'] 242s _model_site.symop: is_value False provide_value True value ['1_555', '1_555'] 242s Function passed variables 'o1' '1_555' 242s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 242s _atom_site.fract_x: is_value False provide_value True value ['.5505(5)', '.4009(5)', '.2501(5)', '.4170(7)', '.3145(7)', '.2789(8)', '.3417(9)', '.4445(9)', '.4797(8)', '.4549(7)'] 242s _atom_site.fract_y: is_value False provide_value True value ['.6374(5)', '.5162(5)', '.5707(5)', '.6930(8)', '.6704(8)', '.7488(8)', '.8529(8)', '.8778(9)', '.7975(8)', '.6092(7)'] 242s _atom_site.fract_z: is_value False provide_value True value ['.1605(11)', '.2290(11)', '.6014(13)', '.4954(15)', '.6425(16)', '.8378(17)', '.8859(18)', '.7425(18)', '.5487(17)', '.2873(16)'] 242s _atom_site.u_iso_or_equiv: is_value False provide_value True value ['.035(3)', '.033(3)', '.043(4)', '.029(4)', '.031(5)', '.040(5)', '.045(6)', '.045(6)', '.038(5)', '.029(4)'] 242s _atom_site.adp_type: is_value False provide_value True value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'] 242s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 242s Keyed packet: ['o1', 0.5505, 0.6374, 0.1605, 0.035, 'uani', 1.0] 242s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 242s _atom_site_aniso.u_11: is_value False provide_value True value ['.029(3)', '.029(3)', '.033(3)', '.028(4)', '.027(4)', '.044(5)', '.057(6)', '.057(6)', '.044(5)', '.029(4)'] 242s _atom_site_aniso.u_22: is_value False provide_value True value ['.033(3)', '.031(3)', '.033(4)', '.036(5)', '.032(5)', '.041(5)', '.034(6)', '.042(5)', '.026(5)', '.028(4)'] 242s _atom_site_aniso.u_33: is_value False provide_value True value ['.043(3)', '.040(3)', '.064(4)', '.023(4)', '.035(5)', '.035(5)', '.045(6)', '.035(5)', '.044(6)', '.031(5)'] 242s _atom_site_aniso.u_12: is_value False provide_value True value ['-.008(3)', '-.008(3)', '-.003(3)', '.000(4)', '.003(4)', '.011(5)', '.014(5)', '.011(5)', '.003(4)', '.005(4)'] 242s _atom_site_aniso.u_13: is_value False provide_value True value ['.017(2)', '.015(2)', '.018(3)', '.005(3)', '.003(3)', '.003(4)', '-.006(4)', '-.002(4)', '-.002(4)', '.006(3)'] 242s _atom_site_aniso.u_23: is_value False provide_value True value ['-.007(2)', '-.010(2)', '-.007(3)', '-.004(3)', '-.007(3)', '-.010(4)', '-.010(4)', '-.010(4)', '-.005(4)', '-.002(3)'] 242s Keyed packet: ['o1', 0.029, 0.033, 0.043, -0.008, 0.017, -0.007] 242s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_space_group_symop.id'] 242s Aliases for _space_group_symop.id: [('_space_group_symop.id', ['_space_group_symop.id', '_space_group_symop_id', '_symmetry_equiv.pos_site_id'])] 242s Executing function for _space_group_symop.id: 242s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 242s Function passed variables 0 242s Function passed variables 1 242s Function passed variables 2 242s Function passed variables 3 242s Adding _space_group_symop.id, found pre-existing names: ['_space_group_symop.operation_xyz'] 242s _space_group_symop.operation_xyz: is_value False provide_value False value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 242s _space_group_symop.id: is_value True provide_value True value [1, 2, 3, 4] 242s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.id'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc']} 242s Set _space_group_symop.id to derived value [1, 2, 3, 4] 242s Test key is [1, 2, 3, 4] 242s Getting packet for key 1 242s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 242s _space_group_symop.id: is_value True provide_value True value [1, 2, 3, 4] 242s Keyed packet: ['+x,+y,+z', 1] 242s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_space_group_symop.R'] 242s Aliases for _space_group_symop.R: [] 242s Executing function for _space_group_symop.R: 242s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_space_group_symop.R', '_space_group_symop.seitz_matrix'] 242s Aliases for _space_group_symop.seitz_matrix: [] 242s Executing function for _space_group_symop.seitz_matrix: 242s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 242s Function passed variables '+x,+y,+z' 242s Multiply 1 and 1 242s Multiply 1 and 1 242s Multiply 1 and 1 242s Function passed variables '1/2-x,1/2+y,-z' 242s Multiply 1 and 1 242s Multiply -1 and 1 242s Multiply 1 and 1 242s Multiply 1 and 1 242s Multiply -1 and 1 242s Function passed variables '-x,-y,-z' 242s Multiply -1 and 1 242s Multiply -1 and 1 242s Multiply -1 and 1 242s Function passed variables '1/2+x,1/2-y,+z' 242s Multiply 1 and 1 242s Multiply 1 and 1 242s Multiply 1 and 1 242s Multiply -1 and 1 242s Multiply 1 and 1 242s Adding _space_group_symop.seitz_matrix, found pre-existing names: ['_space_group_symop.operation_xyz', '_space_group_symop.id'] 242s _space_group_symop.operation_xyz: is_value False provide_value False value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 242s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 242s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.seitz_matrix'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc']} 242s Set _space_group_symop.seitz_matrix to derived value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 242s Function passed variables [[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]] 242s Function passed variables [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]] 242s Function passed variables [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]] 242s Function passed variables [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]] 242s Adding _space_group_symop.R, found pre-existing names: ['_space_group_symop.seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id'] 242s _space_group_symop.seitz_matrix: is_value False provide_value False value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 242s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 242s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.seitz_matrix', '_space_group_symop.r'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc']} 242s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 242s _space_group_symop.id: is_value True provide_value True value [1, 2, 3, 4] 242s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 242s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 242s Compound keyed packet: ['+x,+y,+z', 1, array([[1., 0., 0., 0.], 242s [0., 1., 0., 0.], 242s [0., 0., 1., 0.], 242s [0., 0., 0., 1.]]), array([[1., 0., 0.], 242s [0., 1., 0.], 242s [0., 0., 1.]])] 242s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_atom_site.tensor_beta'] 242s Aliases for _atom_site.tensor_beta: [('_atom_site.tensor_beta', ['_atom_site.tensor_beta'])] 242s Executing function for _atom_site.tensor_beta: 242s _atom_site.u_iso_or_equiv: is_value False provide_value True value ['.035(3)', '.033(3)', '.043(4)', '.029(4)', '.031(5)', '.040(5)', '.045(6)', '.045(6)', '.038(5)', '.029(4)'] 242s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 242s _atom_site.adp_type: is_value False provide_value True value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'] 242s Function passed variables 'o1' 'uani' 0.035 None 242s names in cat = {'_atom_site_aniso.U_23', '_atom_site_aniso.B_23', '_atom_site_aniso.U_11', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.label', '_atom_site_aniso.matrix_B', '_atom_site_aniso.ratio', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_22', '_atom_site_aniso.B_11', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_12', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_33', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site_aniso.B_12', '_atom_site_aniso.B_33', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_12_su'} 242s names in cat -> ['_atom_site_aniso.U_23', '_atom_site_aniso.U_11', '_atom_site_aniso.label', '_atom_site_aniso.U_12', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13'] 242s _atom_site_aniso.U_23: is_value False provide_value True value ['-.007(2)', '-.010(2)', '-.007(3)', '-.004(3)', '-.007(3)', '-.010(4)', '-.010(4)', '-.010(4)', '-.005(4)', '-.002(3)'] 242s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 242s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_atom_site.tensor_beta', '_atom_site_aniso.matrix_u'] 242s Aliases for _atom_site_aniso.matrix_u: [] 242s Executing function for _atom_site_aniso.matrix_u: 242s _atom_site_aniso.u_11: is_value False provide_value True value ['.029(3)', '.029(3)', '.033(3)', '.028(4)', '.027(4)', '.044(5)', '.057(6)', '.057(6)', '.044(5)', '.029(4)'] 242s _atom_site_aniso.u_12: is_value False provide_value True value ['-.008(3)', '-.008(3)', '-.003(3)', '.000(4)', '.003(4)', '.011(5)', '.014(5)', '.011(5)', '.003(4)', '.005(4)'] 242s _atom_site_aniso.u_13: is_value False provide_value True value ['.017(2)', '.015(2)', '.018(3)', '.005(3)', '.003(3)', '.003(4)', '-.006(4)', '-.002(4)', '-.002(4)', '.006(3)'] 242s _atom_site_aniso.u_22: is_value False provide_value True value ['.033(3)', '.031(3)', '.033(4)', '.036(5)', '.032(5)', '.041(5)', '.034(6)', '.042(5)', '.026(5)', '.028(4)'] 242s _atom_site_aniso.u_23: is_value False provide_value True value ['-.007(2)', '-.010(2)', '-.007(3)', '-.004(3)', '-.007(3)', '-.010(4)', '-.010(4)', '-.010(4)', '-.005(4)', '-.002(3)'] 242s _atom_site_aniso.u_33: is_value False provide_value True value ['.043(3)', '.040(3)', '.064(4)', '.023(4)', '.035(5)', '.035(5)', '.045(6)', '.035(5)', '.044(6)', '.031(5)'] 242s Function passed variables 0.029 -0.008 0.017 0.033 -0.007 0.043 242s Function passed variables 0.029 -0.008 0.015 0.031 -0.01 0.04 242s Function passed variables 0.033 -0.003 0.018 0.033 -0.007 0.064 242s Function passed variables 0.028 0.0 0.005 0.036 -0.004 0.023 242s Function passed variables 0.027 0.003 0.003 0.032 -0.007 0.035 242s Function passed variables 0.044 0.011 0.003 0.041 -0.01 0.035 242s Function passed variables 0.057 0.014 -0.006 0.034 -0.01 0.045 242s Function passed variables 0.057 0.011 -0.002 0.042 -0.01 0.035 242s Function passed variables 0.044 0.003 -0.002 0.026 -0.005 0.044 242s Function passed variables 0.029 0.005 0.006 0.028 -0.002 0.031 242s Adding _atom_site_aniso.matrix_u, found pre-existing names: ['_atom_site_aniso.u_33', '_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_23', '_atom_site_aniso.u_22', '_atom_site_aniso.u_13', '_atom_site_aniso.u_12'] 242s _atom_site_aniso.u_33: is_value False provide_value False value ['.043(3)', '.040(3)', '.064(4)', '.023(4)', '.035(5)', '.035(5)', '.045(6)', '.035(5)', '.044(6)', '.031(5)'] 242s _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 242s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.seitz_matrix', '_space_group_symop.r'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23', '_atom_site_aniso.matrix_u'], 7: ['_model_site.label', '_model_site.symop'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc']} 242s Set _atom_site_aniso.matrix_u to derived value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 242s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij'] 242s Aliases for _cell.convert_uij_to_betaij: [] 242s Executing function for _cell.convert_uij_to_betaij: 242s Multiply 1.4142 and 3.141592653589793 242s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_a'] 242s Aliases for _cell.reciprocal_length_a: [('_cell.reciprocal_length_a', ['_cell_reciprocal_length_a', '_cell.reciprocal_length_a'])] 242s Executing function for _cell.reciprocal_length_a: 242s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_a', '_cell.reciprocal_vector_a'] 242s Aliases for _cell.reciprocal_vector_a: [] 242s Executing function for _cell.reciprocal_vector_a: 242s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_a', '_cell.reciprocal_vector_a', '_cell.vector_b'] 242s Aliases for _cell.vector_b: [] 242s Executing function for _cell.vector_b: 242s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_a', '_cell.reciprocal_vector_a', '_cell.vector_b', '_cell.orthogonal_matrix'] 242s Aliases for _cell.orthogonal_matrix: [('_cell.orthogonal_matrix', ['_cell.orthogonal_matrix'])] 242s Executing function for _cell.orthogonal_matrix: 242s _cell.length_a: is_value False provide_value True value '11.520(12)' 242s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 242s Multiply 11.52 and 0.9998942911478927 242s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_a', '_cell.reciprocal_vector_a', '_cell.vector_b', '_cell.orthogonal_matrix', '_cell.reciprocal_angle_gamma'] 242s Aliases for _cell.reciprocal_angle_gamma: [('_cell.reciprocal_angle_gamma', ['_cell_reciprocal_angle_gamma', '_cell.reciprocal_angle_gamma'])] 242s Executing function for _cell.reciprocal_angle_gamma: 242s _cell.angle_alpha: is_value False provide_value True value '90.00000' 242s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 242s Multiply 6.123233995736766e-17 and -0.014539825647274367 242s _cell.angle_gamma: is_value False provide_value True value '90.00000' 242s _cell.angle_alpha: is_value False provide_value True value '90.00000' 242s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 242s Multiply 1.0 and 0.9998942911478927 242s Set _cell.reciprocal_angle_gamma to derived value 90.00000000000001 242s Multiply 11.518782234023725 and 1.0 242s _cell.length_a: is_value False provide_value True value '11.520(12)' 242s Multiply -1 and 11.52 242s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 242s Multiply -11.52 and 0.9998942911478927 242s _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 242s Multiply -11.518782234023725 and -1.6081226496766364e-16 242s _cell.length_b: is_value False provide_value True value '11.210(11)' 242s _cell.angle_alpha: is_value False provide_value True value '90.00000' 242s Multiply 11.21 and 1.0 242s _cell.length_a: is_value False provide_value True value '11.520(12)' 242s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 242s Multiply 11.52 and -0.014539825647274367 242s _cell.length_b: is_value False provide_value True value '11.210(11)' 242s _cell.angle_alpha: is_value False provide_value True value '90.00000' 242s Multiply 11.21 and 6.123233995736766e-17 242s _cell.length_c: is_value False provide_value True value '4.920(5)' 242s Set _cell.orthogonal_matrix to derived value [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 242s Multiply [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] and matrix([[0., 1., 0.]]) 242s Set _cell.vector_b to derived value array([0.00000000e+00, 1.12100000e+01, 6.86414531e-16]) 242s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_a', '_cell.reciprocal_vector_a', '_cell.vector_c'] 242s Aliases for _cell.vector_c: [('_cell.vector_c', ['_cell.vector_c'])] 242s Executing function for _cell.vector_c: 242s _cell.orthogonal_matrix: is_value False provide_value True value [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 242s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 242s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 242s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and matrix([[0., 0., 1.]]) 242s Set _cell.vector_c to derived value array([0. , 0. , 4.92]) 242s _cell.volume: is_value False provide_value True value '635.3' 242s Set _cell.reciprocal_vector_a to derived value array([0.08681442, 0. , 0. ]) 242s Set _cell.reciprocal_length_a to derived value np.float64(0.08681441838501497) 242s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_b'] 242s Aliases for _cell.reciprocal_length_b: [('_cell.reciprocal_length_b', ['_cell_reciprocal_length_b', '_cell.reciprocal_length_b'])] 242s Executing function for _cell.reciprocal_length_b: 242s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_b', '_cell.reciprocal_vector_b'] 242s Aliases for _cell.reciprocal_vector_b: [] 242s Executing function for _cell.reciprocal_vector_b: 242s _cell.vector_c: is_value False provide_value True value [0.0, 0.0, 4.92] 242s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_b', '_cell.reciprocal_vector_b', '_cell.vector_a'] 242s Aliases for _cell.vector_a: [] 242s Executing function for _cell.vector_a: 242s _cell.orthogonal_matrix: is_value False provide_value True value [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 242s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 242s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 242s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and matrix([[1., 0., 0.]]) 242s Set _cell.vector_a to derived value array([ 1.15187822e+01, 1.85236146e-15, -1.67498791e-01]) 242s _cell.volume: is_value False provide_value True value '635.3' 242s Set _cell.reciprocal_vector_b to derived value array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) 242s Set _cell.reciprocal_length_b to derived value np.float64(0.08920574309994762) 242s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_c'] 242s Aliases for _cell.reciprocal_length_c: [('_cell.reciprocal_length_c', ['_cell_reciprocal_length_c', '_cell.reciprocal_length_c'])] 242s Executing function for _cell.reciprocal_length_c: 242s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_c', '_cell.reciprocal_vector_c'] 242s Aliases for _cell.reciprocal_vector_c: [] 242s Executing function for _cell.reciprocal_vector_c: 242s _cell.vector_a: is_value False provide_value True value [11.518782234023725, 1.8523614607226397e-15, -0.1674987914566007] 242s _cell.vector_b: is_value False provide_value True value [0.0, 11.21, 6.864145309220915e-16] 242s _cell.volume: is_value False provide_value True value '635.3' 242s Set _cell.reciprocal_vector_c to derived value array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) 242s Set _cell.reciprocal_length_c to derived value np.float64(0.20327278451125458) 242s Multiply 4.4428403307066855 and matrix([[0.08681442, 0. , 0. ], 242s [0. , 0.08920574, 0. ], 242s [0. , 0. , 0.20327278]]) 242s Set _cell.convert_uij_to_betaij to derived value matrix([[0.3857026 , 0. , 0. ], 242s [0. , 0.39632687, 0. ], 242s [0. , 0. , 0.90310853]]) 242s Multiply matrix([[0.3857026 , 0. , 0. ], 242s [0. , 0.39632687, 0. ], 242s [0. , 0. , 0.90310853]]) and [[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]] 242s Multiply matrix([[ 0.01118538, -0.00308562, 0.00655694], 242s [-0.00317061, 0.01307879, -0.00277429], 242s [ 0.01535284, -0.00632176, 0.03883367]]) and matrix([[0.3857026 , 0. , 0. ], 242s [0. , 0.39632687, 0. ], 242s [0. , 0. , 0.90310853]]) 242s Function passed variables 'o2' 'uiso' 0.033 None 242s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_atom_site.tensor_beta', '_cell.convert_uiso_to_uij'] 242s Aliases for _cell.convert_uiso_to_uij: [] 242s Executing function for _cell.convert_uiso_to_uij: 242s _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 242s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_atom_site.tensor_beta', '_cell.convert_uiso_to_uij', '_cell.reciprocal_angle_beta'] 242s Aliases for _cell.reciprocal_angle_beta: [('_cell.reciprocal_angle_beta', ['_cell_reciprocal_angle_beta', '_cell.reciprocal_angle_beta'])] 242s Executing function for _cell.reciprocal_angle_beta: 242s _cell.angle_alpha: is_value False provide_value True value '90.00000' 242s _cell.angle_gamma: is_value False provide_value True value '90.00000' 242s Multiply 6.123233995736766e-17 and 6.123233995736766e-17 242s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 242s _cell.angle_alpha: is_value False provide_value True value '90.00000' 242s _cell.angle_gamma: is_value False provide_value True value '90.00000' 242s Multiply 1.0 and 1.0 242s Set _cell.reciprocal_angle_beta to derived value 89.16690000000001 242s _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 242s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_atom_site.tensor_beta', '_cell.convert_uiso_to_uij', '_cell.reciprocal_angle_alpha'] 242s Aliases for _cell.reciprocal_angle_alpha: [('_cell.reciprocal_angle_alpha', ['_cell_reciprocal_angle_alpha', '_cell.reciprocal_angle_alpha'])] 242s Executing function for _cell.reciprocal_angle_alpha: 242s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 242s _cell.angle_gamma: is_value False provide_value True value '90.00000' 242s Multiply -0.014539825647274367 and 6.123233995736766e-17 242s _cell.angle_alpha: is_value False provide_value True value '90.00000' 242s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 242s _cell.angle_gamma: is_value False provide_value True value '90.00000' 242s Multiply 0.9998942911478927 and 1.0 242s Set _cell.reciprocal_angle_alpha to derived value 90.00000000000001 242s _cell.reciprocal_angle_beta: is_value True provide_value True value 89.16690000000001 242s _cell.reciprocal_angle_alpha: is_value True provide_value True value 90.00000000000001 242s Set _cell.convert_uiso_to_uij to derived value [[1.0, -1.6081226496766364e-16, 0.014539825647274044], [-1.6081226496766364e-16, 1.0, -1.6081226496766364e-16], [0.014539825647274044, -1.6081226496766364e-16, 1.0]] 242s Multiply 0.033 and [[1.0, -1.6081226496766364e-16, 0.014539825647274044], [-1.6081226496766364e-16, 1.0, -1.6081226496766364e-16], [0.014539825647274044, -1.6081226496766364e-16, 1.0]] 242s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.9031085251616511]] 242s Multiply array([[0.3857026 , 0. , 0. ], 242s [0. , 0.39632687, 0. ], 242s [0. , 0. , 0.90310853]]) and matrix([[ 3.30000000e-02, -5.30680474e-18, 4.79814246e-04], 242s [-5.30680474e-18, 3.30000000e-02, -5.30680474e-18], 242s [ 4.79814246e-04, -5.30680474e-18, 3.30000000e-02]]) 242s Multiply matrix([[ 1.27281858e-02, -2.04684838e-18, 1.85065602e-04], 242s [-2.10322933e-18, 1.30787868e-02, -2.10322933e-18], 242s [ 4.33324336e-04, -4.79262061e-18, 2.98025813e-02]]) and array([[0.3857026 , 0. , 0. ], 242s [0. , 0.39632687, 0. ], 242s [0. , 0. , 0.90310853]]) 242s Function passed variables 'o3' 'uani' 0.043 None 242s names in cat = {'_atom_site_aniso.U_23', '_atom_site_aniso.B_23', '_atom_site_aniso.U_11', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.label', '_atom_site_aniso.matrix_B', '_atom_site_aniso.ratio', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_22', '_atom_site_aniso.B_11', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_12', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_33', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site_aniso.B_12', '_atom_site_aniso.B_33', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_12_su'} 242s names in cat -> ['_atom_site_aniso.U_23', '_atom_site_aniso.U_11', '_atom_site_aniso.label', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_12', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13'] 242s _atom_site_aniso.U_23: is_value False provide_value True value ['-.007(2)', '-.010(2)', '-.007(3)', '-.004(3)', '-.007(3)', '-.010(4)', '-.010(4)', '-.010(4)', '-.005(4)', '-.002(3)'] 242s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 242s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 242s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 242s _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 242s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.9031085251616511]] 242s Multiply array([[0.3857026 , 0. , 0. ], 242s [0. , 0.39632687, 0. ], 242s [0. , 0. , 0.90310853]]) and array([[ 0.033, -0.003, 0.018], 242s [-0.003, 0.033, -0.007], 242s [ 0.018, -0.007, 0.064]]) 242s Multiply matrix([[ 0.01272819, -0.00115711, 0.00694265], 242s [-0.00118898, 0.01307879, -0.00277429], 242s [ 0.01625595, -0.00632176, 0.05779895]]) and array([[0.3857026 , 0. , 0. ], 242s [0. , 0.39632687, 0. ], 242s [0. , 0. , 0.90310853]]) 242s Function passed variables 'c1' 'uani' 0.029 None 242s names in cat = {'_atom_site_aniso.U_23', '_atom_site_aniso.B_23', '_atom_site_aniso.U_11', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.label', '_atom_site_aniso.matrix_B', '_atom_site_aniso.ratio', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_22', '_atom_site_aniso.B_11', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_12', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_33', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site_aniso.B_12', '_atom_site_aniso.B_33', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_12_su'} 242s names in cat -> ['_atom_site_aniso.U_23', '_atom_site_aniso.U_11', '_atom_site_aniso.label', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_12', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13'] 242s _atom_site_aniso.U_23: is_value False provide_value True value ['-.007(2)', '-.010(2)', '-.007(3)', '-.004(3)', '-.007(3)', '-.010(4)', '-.010(4)', '-.010(4)', '-.005(4)', '-.002(3)'] 242s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 242s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 242s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 242s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 242s _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 242s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.9031085251616511]] 242s Multiply array([[0.3857026 , 0. , 0. ], 242s [0. , 0.39632687, 0. ], 242s [0. , 0. , 0.90310853]]) and array([[ 0.028, 0. , 0.005], 242s [ 0. , 0.036, -0.004], 242s [ 0.005, -0.004, 0.023]]) 242s Multiply matrix([[ 0.01079967, 0. , 0.00192851], 242s [ 0. , 0.01426777, -0.00158531], 242s [ 0.00451554, -0.00361243, 0.0207715 ]]) and array([[0.3857026 , 0. , 0. ], 242s [0. , 0.39632687, 0. ], 242s [0. , 0. , 0.90310853]]) 242s Function passed variables 'c2' 'uani' 0.031 None 242s names in cat = {'_atom_site_aniso.U_23', '_atom_site_aniso.B_23', '_atom_site_aniso.U_11', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.label', '_atom_site_aniso.matrix_B', '_atom_site_aniso.ratio', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_22', '_atom_site_aniso.B_11', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_12', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_33', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site_aniso.B_12', '_atom_site_aniso.B_33', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_12_su'} 242s names in cat -> ['_atom_site_aniso.U_23', '_atom_site_aniso.U_11', '_atom_site_aniso.label', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_12', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13'] 242s _atom_site_aniso.U_23: is_value False provide_value True value ['-.007(2)', '-.010(2)', '-.007(3)', '-.004(3)', '-.007(3)', '-.010(4)', '-.010(4)', '-.010(4)', '-.005(4)', '-.002(3)'] 242s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 242s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 242s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 242s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 242s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 242s _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 242s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.9031085251616511]] 242s Multiply array([[0.3857026 , 0. , 0. ], 242s [0. , 0.39632687, 0. ], 242s [0. , 0. , 0.90310853]]) and array([[ 0.027, 0.003, 0.003], 242s [ 0.003, 0.032, -0.007], 242s [ 0.003, -0.007, 0.035]]) 242s Multiply matrix([[ 0.01041397, 0.00115711, 0.00115711], 242s [ 0.00118898, 0.01268246, -0.00277429], 242s [ 0.00270933, -0.00632176, 0.0316088 ]]) and array([[0.3857026 , 0. , 0. ], 242s [0. , 0.39632687, 0. ], 242s [0. , 0. , 0.90310853]]) 242s Function passed variables 'c3' 'uani' 0.04 None 242s names in cat = {'_atom_site_aniso.U_23', '_atom_site_aniso.B_23', '_atom_site_aniso.U_11', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.label', '_atom_site_aniso.matrix_B', '_atom_site_aniso.ratio', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_22', '_atom_site_aniso.B_11', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_12', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_33', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site_aniso.B_12', '_atom_site_aniso.B_33', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_12_su'} 242s names in cat -> ['_atom_site_aniso.U_23', '_atom_site_aniso.U_11', '_atom_site_aniso.label', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_12', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13'] 242s _atom_site_aniso.U_23: is_value False provide_value True value ['-.007(2)', '-.010(2)', '-.007(3)', '-.004(3)', '-.007(3)', '-.010(4)', '-.010(4)', '-.010(4)', '-.005(4)', '-.002(3)'] 242s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 242s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 242s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 242s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 242s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 242s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 242s _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 242s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.9031085251616511]] 242s Multiply array([[0.3857026 , 0. , 0. ], 242s [0. , 0.39632687, 0. ], 242s [0. , 0. , 0.90310853]]) and array([[ 0.044, 0.011, 0.003], 242s [ 0.011, 0.041, -0.01 ], 242s [ 0.003, -0.01 , 0.035]]) 242s Multiply matrix([[ 0.01697091, 0.00424273, 0.00115711], 242s [ 0.0043596 , 0.0162494 , -0.00396327], 242s [ 0.00270933, -0.00903109, 0.0316088 ]]) and array([[0.3857026 , 0. , 0. ], 242s [0. , 0.39632687, 0. ], 242s [0. , 0. , 0.90310853]]) 242s Function passed variables 'c4' 'uani' 0.045 None 242s names in cat = {'_atom_site_aniso.U_23', '_atom_site_aniso.B_23', '_atom_site_aniso.U_11', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.label', '_atom_site_aniso.matrix_B', '_atom_site_aniso.ratio', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_22', '_atom_site_aniso.B_11', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_12', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_33', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site_aniso.B_12', '_atom_site_aniso.B_33', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_12_su'} 242s names in cat -> ['_atom_site_aniso.U_23', '_atom_site_aniso.U_11', '_atom_site_aniso.label', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_12', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13'] 242s _atom_site_aniso.U_23: is_value False provide_value True value ['-.007(2)', '-.010(2)', '-.007(3)', '-.004(3)', '-.007(3)', '-.010(4)', '-.010(4)', '-.010(4)', '-.005(4)', '-.002(3)'] 242s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 242s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 242s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 242s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 242s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 242s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 242s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 242s _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 242s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.9031085251616511]] 242s Multiply array([[0.3857026 , 0. , 0. ], 242s [0. , 0.39632687, 0. ], 242s [0. , 0. , 0.90310853]]) and array([[ 0.057, 0.014, -0.006], 242s [ 0.014, 0.034, -0.01 ], 242s [-0.006, -0.01 , 0.045]]) 242s Multiply matrix([[ 0.02198505, 0.00539984, -0.00231422], 242s [ 0.00554858, 0.01347511, -0.00396327], 242s [-0.00541865, -0.00903109, 0.04063988]]) and array([[0.3857026 , 0. , 0. ], 242s [0. , 0.39632687, 0. ], 242s [0. , 0. , 0.90310853]]) 242s Function passed variables 'c5' 'uani' 0.045 None 242s names in cat = {'_atom_site_aniso.U_23', '_atom_site_aniso.B_23', '_atom_site_aniso.U_11', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.label', '_atom_site_aniso.matrix_B', '_atom_site_aniso.ratio', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_22', '_atom_site_aniso.B_11', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_12', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_33', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site_aniso.B_12', '_atom_site_aniso.B_33', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_12_su'} 242s names in cat -> ['_atom_site_aniso.U_23', '_atom_site_aniso.U_11', '_atom_site_aniso.label', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_12', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13'] 242s _atom_site_aniso.U_23: is_value False provide_value True value ['-.007(2)', '-.010(2)', '-.007(3)', '-.004(3)', '-.007(3)', '-.010(4)', '-.010(4)', '-.010(4)', '-.005(4)', '-.002(3)'] 242s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 242s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 242s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 242s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 242s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 242s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 242s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 242s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 242s _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 242s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.9031085251616511]] 242s Multiply array([[0.3857026 , 0. , 0. ], 242s [0. , 0.39632687, 0. ], 242s [0. , 0. , 0.90310853]]) and array([[ 0.057, 0.011, -0.002], 242s [ 0.011, 0.042, -0.01 ], 242s [-0.002, -0.01 , 0.035]]) 242s Multiply matrix([[ 0.02198505, 0.00424273, -0.00077141], 242s [ 0.0043596 , 0.01664573, -0.00396327], 242s [-0.00180622, -0.00903109, 0.0316088 ]]) and array([[0.3857026 , 0. , 0. ], 242s [0. , 0.39632687, 0. ], 242s [0. , 0. , 0.90310853]]) 242s Function passed variables 'c6' 'uani' 0.038 None 242s names in cat = {'_atom_site_aniso.U_23', '_atom_site_aniso.B_23', '_atom_site_aniso.U_11', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.label', '_atom_site_aniso.matrix_B', '_atom_site_aniso.ratio', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_22', '_atom_site_aniso.B_11', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_12', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_33', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site_aniso.B_12', '_atom_site_aniso.B_33', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_12_su'} 242s names in cat -> ['_atom_site_aniso.U_23', '_atom_site_aniso.U_11', '_atom_site_aniso.label', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_12', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13'] 242s _atom_site_aniso.U_23: is_value False provide_value True value ['-.007(2)', '-.010(2)', '-.007(3)', '-.004(3)', '-.007(3)', '-.010(4)', '-.010(4)', '-.010(4)', '-.005(4)', '-.002(3)'] 242s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 242s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 242s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 242s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 242s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 242s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 242s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 242s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 242s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 242s _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 242s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.9031085251616511]] 242s Multiply array([[0.3857026 , 0. , 0. ], 242s [0. , 0.39632687, 0. ], 242s [0. , 0. , 0.90310853]]) and array([[ 0.044, 0.003, -0.002], 242s [ 0.003, 0.026, -0.005], 242s [-0.002, -0.005, 0.044]]) 242s Multiply matrix([[ 0.01697091, 0.00115711, -0.00077141], 242s [ 0.00118898, 0.0103045 , -0.00198163], 242s [-0.00180622, -0.00451554, 0.03973678]]) and array([[0.3857026 , 0. , 0. ], 242s [0. , 0.39632687, 0. ], 242s [0. , 0. , 0.90310853]]) 242s Function passed variables 'c7' 'uani' 0.029 None 242s names in cat = {'_atom_site_aniso.U_23', '_atom_site_aniso.B_23', '_atom_site_aniso.U_11', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.label', '_atom_site_aniso.matrix_B', '_atom_site_aniso.ratio', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_22', '_atom_site_aniso.B_11', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_12', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_33', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site_aniso.B_12', '_atom_site_aniso.B_33', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_12_su'} 242s names in cat -> ['_atom_site_aniso.U_23', '_atom_site_aniso.U_11', '_atom_site_aniso.label', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_12', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13'] 242s _atom_site_aniso.U_23: is_value False provide_value True value ['-.007(2)', '-.010(2)', '-.007(3)', '-.004(3)', '-.007(3)', '-.010(4)', '-.010(4)', '-.010(4)', '-.005(4)', '-.002(3)'] 242s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 242s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 242s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 242s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 242s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 242s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 242s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 242s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 242s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 242s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 242s _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 242s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.9031085251616511]] 242s Multiply array([[0.3857026 , 0. , 0. ], 242s [0. , 0.39632687, 0. ], 242s [0. , 0. , 0.90310853]]) and array([[ 0.029, 0.005, 0.006], 242s [ 0.005, 0.028, -0.002], 242s [ 0.006, -0.002, 0.031]]) 242s Multiply matrix([[ 0.01118538, 0.00192851, 0.00231422], 242s [ 0.00198163, 0.01109715, -0.00079265], 242s [ 0.00541865, -0.00180622, 0.02799636]]) and array([[0.3857026 , 0. , 0. ], 242s [0. , 0.39632687, 0. ], 242s [0. , 0. , 0.90310853]]) 242s Adding _atom_site.tensor_beta, found pre-existing names: ['_atom_site.occupancy', '_atom_site.fract_z', '_atom_site.fract_y', '_atom_site.label', '_atom_site.fract_x', '_atom_site.adp_type', '_atom_site.u_iso_or_equiv'] 242s _atom_site.occupancy: is_value False provide_value False value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 242s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 242s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.seitz_matrix', '_space_group_symop.r'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.tensor_beta'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23', '_atom_site_aniso.matrix_u'], 7: ['_model_site.label', '_model_site.symop'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc']} 242s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 242s _atom_site.fract_x: is_value False provide_value True value ['.5505(5)', '.4009(5)', '.2501(5)', '.4170(7)', '.3145(7)', '.2789(8)', '.3417(9)', '.4445(9)', '.4797(8)', '.4549(7)'] 242s _atom_site.fract_y: is_value False provide_value True value ['.6374(5)', '.5162(5)', '.5707(5)', '.6930(8)', '.6704(8)', '.7488(8)', '.8529(8)', '.8778(9)', '.7975(8)', '.6092(7)'] 242s _atom_site.fract_z: is_value False provide_value True value ['.1605(11)', '.2290(11)', '.6014(13)', '.4954(15)', '.6425(16)', '.8378(17)', '.8859(18)', '.7425(18)', '.5487(17)', '.2873(16)'] 242s _atom_site.u_iso_or_equiv: is_value False provide_value True value ['.035(3)', '.033(3)', '.043(4)', '.029(4)', '.031(5)', '.040(5)', '.045(6)', '.045(6)', '.038(5)', '.029(4)'] 242s _atom_site.adp_type: is_value False provide_value True value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'] 242s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 242s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 242s Compound keyed packet: ['o1', 0.5505, 0.6374, 0.1605, 0.035, 'uani', 1.0, array([[ 0.00431423, -0.00122291, 0.00592163], 242s [-0.00122291, 0.00518347, -0.00250548], 242s [ 0.00592163, -0.00250548, 0.03507102]])] 242s Multiply array([[1., 0., 0.], 242s [0., 1., 0.], 242s [0., 0., 1.]]) and array([[ 0.00431423, -0.00122291, 0.00592163], 242s [-0.00122291, 0.00518347, -0.00250548], 242s [ 0.00592163, -0.00250548, 0.03507102]]) 242s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_space_group_symop.RT'] 242s Aliases for _space_group_symop.RT: [] 242s Executing function for _space_group_symop.RT: 242s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 242s Function passed variables array([[1., 0., 0.], 242s [0., 1., 0.], 242s [0., 0., 1.]]) 242s Function passed variables array([[-1., 0., 0.], 242s [ 0., 1., 0.], 242s [ 0., 0., -1.]]) 242s Function passed variables array([[-1., 0., 0.], 242s [ 0., -1., 0.], 242s [ 0., 0., -1.]]) 242s Function passed variables array([[ 1., 0., 0.], 242s [ 0., -1., 0.], 242s [ 0., 0., 1.]]) 242s Adding _space_group_symop.RT, found pre-existing names: ['_space_group_symop.r', '_space_group_symop.seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id'] 242s _space_group_symop.r: is_value False provide_value False value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 242s _space_group_symop.RT: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 242s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.rt'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.tensor_beta'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23', '_atom_site_aniso.matrix_u'], 7: ['_model_site.label', '_model_site.symop'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc']} 242s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 242s _space_group_symop.id: is_value True provide_value True value [1, 2, 3, 4] 242s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 242s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 242s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 242s Compound keyed packet: ['+x,+y,+z', 1, array([[1., 0., 0., 0.], 242s [0., 1., 0., 0.], 242s [0., 0., 1., 0.], 242s [0., 0., 0., 1.]]), array([[1., 0., 0.], 242s [0., 1., 0.], 242s [0., 0., 1.]]), array([[1., 0., 0.], 242s [0., 1., 0.], 242s [0., 0., 1.]])] 242s Multiply matrix([[ 0.00431423, -0.00122291, 0.00592163], 242s [-0.00122291, 0.00518347, -0.00250548], 242s [ 0.00592163, -0.00250548, 0.03507102]]) and array([[1., 0., 0.], 242s [0., 1., 0.], 242s [0., 0., 1.]]) 242s Function passed variables 'o2' '1_555' 242s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 242s _atom_site.fract_x: is_value False provide_value True value ['.5505(5)', '.4009(5)', '.2501(5)', '.4170(7)', '.3145(7)', '.2789(8)', '.3417(9)', '.4445(9)', '.4797(8)', '.4549(7)'] 242s _atom_site.fract_y: is_value False provide_value True value ['.6374(5)', '.5162(5)', '.5707(5)', '.6930(8)', '.6704(8)', '.7488(8)', '.8529(8)', '.8778(9)', '.7975(8)', '.6092(7)'] 242s _atom_site.fract_z: is_value False provide_value True value ['.1605(11)', '.2290(11)', '.6014(13)', '.4954(15)', '.6425(16)', '.8378(17)', '.8859(18)', '.7425(18)', '.5487(17)', '.2873(16)'] 242s _atom_site.u_iso_or_equiv: is_value False provide_value True value ['.035(3)', '.033(3)', '.043(4)', '.029(4)', '.031(5)', '.040(5)', '.045(6)', '.045(6)', '.038(5)', '.029(4)'] 242s _atom_site.adp_type: is_value False provide_value True value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'] 242s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 242s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 242s Keyed packet: ['o2', 0.4009, 0.5162, 0.229, 0.033, 'uiso', 1.0, array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 242s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 242s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]])] 242s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 242s _atom_site_aniso.u_11: is_value False provide_value True value ['.029(3)', '.029(3)', '.033(3)', '.028(4)', '.027(4)', '.044(5)', '.057(6)', '.057(6)', '.044(5)', '.029(4)'] 242s _atom_site_aniso.u_22: is_value False provide_value True value ['.033(3)', '.031(3)', '.033(4)', '.036(5)', '.032(5)', '.041(5)', '.034(6)', '.042(5)', '.026(5)', '.028(4)'] 242s _atom_site_aniso.u_33: is_value False provide_value True value ['.043(3)', '.040(3)', '.064(4)', '.023(4)', '.035(5)', '.035(5)', '.045(6)', '.035(5)', '.044(6)', '.031(5)'] 242s _atom_site_aniso.u_12: is_value False provide_value True value ['-.008(3)', '-.008(3)', '-.003(3)', '.000(4)', '.003(4)', '.011(5)', '.014(5)', '.011(5)', '.003(4)', '.005(4)'] 242s _atom_site_aniso.u_13: is_value False provide_value True value ['.017(2)', '.015(2)', '.018(3)', '.005(3)', '.003(3)', '.003(4)', '-.006(4)', '-.002(4)', '-.002(4)', '.006(3)'] 242s _atom_site_aniso.u_23: is_value False provide_value True value ['-.007(2)', '-.010(2)', '-.007(3)', '-.004(3)', '-.007(3)', '-.010(4)', '-.010(4)', '-.010(4)', '-.005(4)', '-.002(3)'] 242s _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 242s Keyed packet: ['o2', 0.029, 0.031, 0.04, -0.008, 0.015, -0.01, array([[ 0.029, -0.008, 0.015], 242s [-0.008, 0.031, -0.01 ], 242s [ 0.015, -0.01 , 0.04 ]])] 242s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 242s _space_group_symop.id: is_value True provide_value True value [1, 2, 3, 4] 242s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 242s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 242s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 242s Keyed packet: ['+x,+y,+z', 1, array([[1., 0., 0., 0.], 242s [0., 1., 0., 0.], 242s [0., 0., 1., 0.], 242s [0., 0., 0., 1.]]), array([[1., 0., 0.], 242s [0., 1., 0.], 242s [0., 0., 1.]]), array([[1., 0., 0.], 242s [0., 1., 0.], 242s [0., 0., 1.]])] 242s Multiply array([[1., 0., 0.], 242s [0., 1., 0.], 242s [0., 0., 1.]]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 242s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 242s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 242s Multiply matrix([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 242s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 242s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) and array([[1., 0., 0.], 242s [0., 1., 0.], 242s [0., 0., 1.]]) 242s Adding _model_site.adp_matrix_beta, found pre-existing names: ['_model_site.symop', '_model_site.label'] 242s _model_site.symop: is_value False provide_value False value ['1_555', '1_555'] 242s _model_site.adp_matrix_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]]] 242s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.rt'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.tensor_beta'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23', '_atom_site_aniso.matrix_u'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_matrix_beta'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc']} 242s Set _model_site.adp_matrix_beta to derived value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]]] 242s Function passed variables [[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]] 242s _cell.orthogonal_matrix: is_value False provide_value True value [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 242s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 242s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 242s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and [[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]] 242s Multiply matrix([[ 0.04969466, -0.01408649, 0.06820999], 242s [-0.01370887, 0.05810675, -0.02808647], 242s [ 0.0284118 , -0.01212214, 0.17155753]]) and array([[ 1.15187822e+01, 1.85236146e-15, -1.67498791e-01], 242s [ 0.00000000e+00, 1.12100000e+01, 6.86414531e-16], 242s [ 0.00000000e+00, 0.00000000e+00, 4.92000000e+00]]) 242s Multiply 2 and 9.869604401089358 242s Function passed variables [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]] 242s _cell.orthogonal_matrix: is_value False provide_value True value [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 242s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 242s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 243s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]]. 243s Multiply matrix([[ 5.65490924e-02, -9.34427827e-18, 1.92518387e-03], 243s [-1.30220844e-33, 5.81067512e-02, -2.09831779e-17], 243s [-1.81722620e-17, -5.65137526e-18, 1.32393634e-01]]) and array([[ 1.15187822e+01, 1.85236146e-15, -1.67498791e-01], 243s [ 0.00000000e+00, 1.12100000e+01, 6.86414531e-16], 243s [ 0.00000000e+00, 0.00000000e+00, 4.92000000e+00]]) 243s Multiply 2 and 9.869604401089358 243s Adding _model_site.adp_eigen_system, found pre-existing names: ['_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.label'] 243s _model_site.adp_matrix_beta: is_value False provide_value False value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]]] 243s _model_site.adp_eigen_system: is_value False provide_value True value [[[0.05786242151335414, 0.5376595500338931, -0.8426389638684547, 0.029694861980634892], [0.02940788698366437, 0.7520572535414279, 0.4951907721656436, 0.43496664993734624], [0.01724769599659315, -0.3812244688540808, -0.21153173693961594, 0.8999567926374207]], [[0.032999128154941965, 0.5703832356240883, -0.8031621479525393, 0.0], [0.03299912815494196, -0.8213786973856795, -0.5957604922250749, 0.0], [0.03299912815494194, 0.0, 0.0, -1.0]]] 243s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.rt'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.tensor_beta'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23', '_atom_site_aniso.matrix_u'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc']} 243s Set _model_site.adp_eigen_system to derived value [[[0.05786242151335414, 0.5376595500338931, -0.8426389638684547, 0.029694861980634892], [0.02940788698366437, 0.7520572535414279, 0.4951907721656436, 0.43496664993734624], [0.01724769599659315, -0.3812244688540808, -0.21153173693961594, 0.8999567926374207]], [[0.032999128154941965, 0.5703832356240883, -0.8031621479525393, 0.0], [0.03299912815494196, -0.8213786973856795, -0.5957604922250749, 0.0], [0.03299912815494194, 0.0, 0.0, -1.0]]] 243s adp eigensystem is: [[[0.05786242151335414, 0.5376595500338931, -0.8426389638684547, 0.029694861980634892], [0.02940788698366437, 0.7520572535414279, 0.4951907721656436, 0.43496664993734624], [0.01724769599659315, -0.3812244688540808, -0.21153173693961594, 0.8999567926374207]], [[0.032999128154941965, 0.5703832356240883, -0.8031621479525393, 0.0], [0.03299912815494196, -0.8213786973856795, -0.5957604922250749, 0.0], [0.03299912815494194, 0.0, 0.0, -1.0]]] 243s CIF_CORE3.0.06 is a DDLm dictionary 243s Import mode All applied to following frames 243s ['_diffrn_refln.counts_bg_1', '_atom_site_aniso.u_33', '_geom_hbond.atom_site_label_d', '_diffrn_orient_matrix.ub_22', '_atom_site.label_component_6', '_diffrn_standard_refln.index_k', '_atom_site_aniso.b_13', '_atom_type.element_symbol', '_geom_contact.atom_site_label_2', '_diffrn_orient_refln.angle_omega', '_reflns.limit_h_min', '_reflns.limit_l_min', '_exptl_crystal_face.diffr_kappa', '_atom_type_scat.hi_ang_fox_c2', '_diffrn_orient_matrix.ub_31', '_atom_site.cartn_x_su', '_geom_torsion.site_symmetry_4', '_atom_site_aniso.u_33_su', '_atom_type_scat.cromer_mann_b2', '_diffrn_orient_refln.angle_kappa', '_diffrn_refln.counts_total', '_atom_site_aniso.b_23_su', '_cell_measurement_refln.index_k', '_diffrn_reflns_transf_matrix.12', '_diffrn_orient_refln.angle_chi', '_atom_site.cartn_y_su', '_cell.length_a', '_diffrn_refln.index_k', '_atom_site_aniso.u_23_su', '_diffrn_orient_matrix.ub_32', '_diffrn_refln.angle_psi', '_atom_site.label_component_4', '_cell_measurement_refln.index_h', '_atom_site_aniso.b_22', '_cell.angle_gamma_su', '_cell_measurement_refln.index_l', '_geom_torsion.atom_site_label_2', '_exptl_crystal_face.diffr_chi', '_geom_angle.site_symmetry_3', '_diffrn_refln.index_h', '_exptl_crystal_face.diffr_psi', '_geom_angle.site_symmetry_1', '_atom_sites_cartn_transform.vec_2', '_cell.angle_beta', '_atom_sites_fract_transform.mat_22', '_atom_site_aniso.b_11_su', '_atom_sites_fract_transform.mat_13', '_reflns.limit_k_min', '_diffrn_reflns_transf_matrix.13', '_geom_bond.atom_site_label_1', '_diffrn_refln.counts_bg_2', '_diffrn_reflns.limit_l_min', '_atom_site_aniso.u_11', '_atom_sites_cartn_transform.mat_11', '_diffrn_orient_matrix.ub_13', '_diffrn_reflns.limit_l_max', '_atom_sites_fract_transform.mat_11', '_display_colour.blue', '_refln.index_l', '_diffrn_orient_refln.angle_psi', '_atom_sites_fract_transform.mat_23', '_atom_type.atomic_mass', '_atom_sites_fract_transform.mat_31', '_geom_angle.atom_site_label_3', '_atom_site_aniso.b_33', '_atom_site_aniso.b_11', '_diffrn_reflns_transf_matrix.11', '_geom_bond.site_symmetry_1', '_atom_site.fract_y_su', '_geom_torsion.atom_site_label_4', '_reflns.limit_l_max', '_atom_site.fract_z_su', '_diffrn_refln.counts_peak', '_space_group.name_h-m_ref', '_atom_site.label_component_2', '_cell.angle_beta_su', '_atom_site_aniso.u_23', '_geom_torsion.site_symmetry_2', '_diffrn_orient_refln.index_l', '_atom_sites_cartn_transform.mat_33', '_geom_torsion.atom_site_label_3', '_atom_site.label_component_1', '_atom_sites_cartn_transform.mat_31', '_geom_angle.atom_site_label_1', '_diffrn_orient_refln.index_k', '_atom_sites_fract_transform.mat_33', '_atom_site_aniso.u_11_su', '_atom_sites_cartn_transform.mat_23', '_cell.length_b_su', '_exptl_crystal_appearance.hue', '_atom_site.label_component_3', '_geom_bond.atom_site_label_2', '_atom_site.fract_z', '_cell.angle_alpha_su', '_diffrn_orient_matrix.ub_11', '_atom_sites_fract_transform.vec_3', '_display_colour.red', '_diffrn_reflns_transf_matrix.31', '_atom_site.fract_y', '_atom_site_aniso.b_13_su', '_geom_torsion.site_symmetry_3', '_diffrn_reflns.limit_h_min', '_diffrn_standard_refln.index_h', '_cell.angle_gamma', '_atom_site_aniso.u_13_su', '_atom_type_scat.hi_ang_fox_c1', '_diffrn_reflns_transf_matrix.22', '_atom_site.label', '_atom_type.electron_count', '_atom_type_scat.cromer_mann_c', '_diffrn_orient_refln.index_h', '_model_site.symop', '_atom_site_aniso.u_22', '_geom_angle.site_symmetry_2', '_atom_site.fract_x', '_atom_type.atomic_number', '_diffrn_orient_matrix.ub_23', '_atom_site.cartn_z', '_atom_sites_fract_transform.mat_12', '_diffrn_orient_matrix.ub_12', '_atom_type_scat.cromer_mann_b1', '_geom_hbond.site_symmetry_h', '_atom_type.display_colour', '_atom_site_aniso.b_12_su', '_diffrn_refln.angle_phi', '_diffrn_refln.angle_theta', '_reflns.limit_h_max', '_geom_torsion.atom_site_label_1', '_atom_type_scat.hi_ang_fox_c0', '_diffrn_source.target', '_geom_torsion.site_symmetry_1', '_geom_hbond.atom_site_label_h', '_diffrn_reflns_transf_matrix.23', '_atom_type_scat.dispersion_imag_mo', '_diffrn_orient_matrix.ub_33', '_atom_site_aniso.b_23', '_exptl_crystal_face.index_h', '_refln.index_k', '_diffrn_refln.counts_net', '_diffrn_orient_matrix.ub_21', '_atom_site.cartn_x', '_atom_sites_cartn_transform.vec_1', '_cell.angle_alpha', '_atom_type_scat.cromer_mann_b4', '_atom_site.fract_x_su', '_geom_hbond.site_symmetry_d', '_atom_sites_cartn_transform.mat_12', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.cromer_mann_a3', '_cell.length_c', '_reflns.limit_k_max', '_exptl_crystal_face.index_k', '_diffrn_reflns_transf_matrix.21', '_diffrn_refln.angle_kappa', '_atom_site_aniso.b_22_su', '_diffrn_orient_refln.angle_theta', '_cell.length_a_su', '_atom_site_aniso.u_12_su', '_atom_type_scat.cromer_mann_a2', '_geom_contact.site_symmetry_1', '_atom_sites_cartn_transform.vec_3', '_atom_type.radius_bond', '_atom_sites_cartn_transform.mat_22', '_atom_site.cartn_y', '_atom_sites_cartn_transform.mat_21', '_atom_type_scat.dispersion_real_cu', '_atom_sites_fract_transform.mat_32', '_geom_contact.atom_site_label_1', '_geom_hbond.site_symmetry_a', '_atom_site_aniso.b_33_su', '_diffrn_refln.angle_chi', '_atom_sites_cartn_transform.mat_32', '_atom_sites_fract_transform.vec_1', '_cell.length_b', '_atom_site.cartn_z_su', '_atom_type_scat.cromer_mann_b3', '_atom_site_aniso.u_13', '_diffrn_refln.index_l', '_diffrn_reflns_transf_matrix.32', '_atom_site_aniso.b_12', '_atom_sites_fract_transform.vec_2', '_atom_type_scat.hi_ang_fox_c3', '_diffrn_orient_refln.angle_phi', '_geom_contact.site_symmetry_2', '_atom_type_scat.cromer_mann_a1', '_diffrn_reflns.limit_k_min', '_display_colour.green', '_refln.index_h', '_atom_type_scat.dispersion_real_mo', '_diffrn_reflns.limit_h_max', '_geom_hbond.atom_site_label_a', '_diffrn_standard_refln.index_l', '_diffrn_refln.angle_omega', '_exptl_crystal_face.diffr_phi', '_atom_sites_cartn_transform.mat_13', '_exptl_crystal_face.index_l', '_model_site.display_colour', '_atom_site_aniso.u_22_su', '_cell.length_c_su', '_diffrn_reflns.limit_k_max', '_space_group.name_schoenflies', '_atom_type_scat.cromer_mann_a4', '_atom_site.label_component_0', '_atom_site.label_component_5', '_atom_site_aniso.u_12', '_geom_bond.site_symmetry_2', '_display_colour.hue', '_diffrn_reflns_transf_matrix.33', '_atom_sites_fract_transform.mat_21'] 243s TEMPL_ATTR1.4.08 is a DDLm dictionary 243s Import mode All applied to following frames 243s [] 243s Loopable cats:[] 243s Expansion list:{} 243s Expansion cat/obj values: {} 243s Keys for categories{} 243s Added file:///tmp/autopkgtest.Sdh1QQ/build.422/src/dictionaries/templ_attr.cif to cached dictionaries 243s COM_VAL1.4.05 is a DDLm dictionary 243s Import mode All applied to following frames 243s [] 243s Loopable cats:[] 243s Expansion list:{} 243s Expansion cat/obj values: {} 243s Keys for categories{} 243s Added file:///tmp/autopkgtest.Sdh1QQ/build.422/src/dictionaries/templ_enum.cif to cached dictionaries 243s Loopable cats:['diffrn_standard_refln', 'diffrn_radiation_wavelength', 'geom_hbond', 'diffrn_orient_refln', 'atom_site_aniso', 'space_group_wyckoff', 'publ_author', 'diffrn_attenuator', 'refine_ls_class', 'publ_manuscript_incl_extra', 'atom_type', 'model_site', 'audit_link', 'reflns_class', 'display_colour', 'valence_ref', 'journal_index', 'reflns_shell', 'publ_body', 'geom_contact', 'citation_author', 'valence_param', 'diffrn_refln', 'atom_type_scat', 'publ_contact_author', 'space_group_symop', 'diffrn_scale_group', 'geom_angle', 'cell_measurement_refln', 'geom_bond', 'chemical_conn_atom', 'reflns_scale', 'chemical_conn_bond', 'geom_torsion', 'exptl_crystal_face', 'citation', 'refln', 'citation_editor', 'audit_contact_author', 'audit_author', 'atom_site', 'diffrn_reflns_class', 'space_group_generator'] 243s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 243s Expansion cat/obj values: {('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12']} 243s Keys for categories{'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'publ_author': [['_publ_author.name']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'refine_ls_class': [['_refine_ls_class.code']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'model_site': [['_model_site.label', '_model_site.symop']], 'audit_link': [['_audit_link.block_code']], 'reflns_class': [['_reflns_class.code']], 'display_colour': [['_display_colour.hue']], 'valence_ref': [['_valence_ref.id']], 'journal_index': [['_journal_index.id']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'publ_body': [['_publ_body.label']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'valence_param': [['_valence_param.id']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'publ_contact_author': [['_publ_contact_author.name']], 'space_group_symop': [['_space_group_symop.id']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'reflns_scale': [['_reflns_scale.group_code']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'citation': [['_citation.id']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'audit_contact_author': [['_audit_contact_author.name']], 'audit_author': [['_audit_author.name']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'space_group_generator': [['_space_group_generator.key']]} 243s Doing full dictionary initialisation 243s Target id: _diffrn_orient_matrix.ubij 243s Found explicit loop category alias: o for diffrn_orient_matrix 243s Target id: _space_group_symop.r 243s Target id: _refln.sin_theta_over_lambda 243s Found explicit loop category alias: r for refln 243s Target id: _cell.atomic_mass 243s Target id: _cell.metric_tensor 243s Found explicit loop category alias: c for cell 243s Target id: _geom_hbond.distance_da 243s Found explicit loop category alias: g for geom_hbond 243s Found category used as item tag: subscribing 243s Set sub_subject to atom_site 243s Found category used as item tag: subscribing 243s Set sub_subject to atom_site 243s Target id: _display_colour.rgb 243s Found explicit loop category alias: c for display_colour 243s Target id: _atom_site.cartn_xyz 243s Found explicit loop category alias: a for atom_site 243s Target id: _atom_site_aniso.matrix_u 243s Found explicit loop category alias: a for atom_site_aniso 243s Target id: _refln.form_factor_table 243s Found explicit loop category alias: r for refln 243s Target id: _exptl_crystal.density_diffrn 243s Target id: _refine_ls.f_calc_precision 243s Target id: _atom_type_scat.dispersion 243s Found explicit loop category alias: s for atom_type_scat 243s Target id: _refine_diff.density_rms 243s Target id: _refln.a_calc 243s Target id: _refln.f_meas 243s Target id: _model_site.adp_matrix_beta 243s Found explicit loop category alias: m for model_site 243s Set sub_subject to atom_site 243s Set sub_subject to space_group_symop 243s Target id: _refln.f_meas_su 243s Target id: _space_group_symop.seitz_matrix 243s Target id: _refine_ls.r_factor_all 243s Target id: _atom_type_scat.cromer_mann_coeffs 243s Found explicit loop category alias: t for atom_type_scat 243s Target id: _geom_contact.distance 243s Found explicit loop category alias: c for geom_contact 243s Found category used as item tag: subscribing 243s Set sub_subject to atom_site 243s Target id: _atom_sites_cartn_transform.mat_11 243s Target id: atom_type 243s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 243s typelist = list() 243s __pyallitems = {'_atom_site.Cartn_y_su', '_atom_site.disorder_assembly', '_atom_site_aniso.B_23_su', '_atom_site.fract_y', '_atom_site_aniso.B_22', '_atom_site.calc_flag', '_atom_site.label_component_6', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_12', '_atom_site.Cartn_x_su', '_atom_site.refinement_flags_occupancy', '_atom_site.Cartn_z', '_atom_site.Cartn_x', '_atom_site.Cartn_y', '_atom_site_aniso.U_13_su', '_atom_site.U_iso_or_equiv', '_atom_site.type_symbol', '_atom_site.calc_attached_atom', '_atom_site.label', '_atom_site.Wyckoff_symbol', '_atom_site.constraints', '_atom_site.chemical_conn_number', '_atom_site.occupancy_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_23', '_atom_site_aniso.U_23_su', '_atom_site_aniso.matrix_B', '_atom_site.fract_x', '_atom_site_aniso.ratio', '_atom_site.fract_xyz', '_atom_site.tensor_beta', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.B_12_su', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22', '_atom_site.description', '_atom_site.fract_y_su', '_atom_site.fract_z_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_11_su', '_atom_site.label_component_2', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_11_su', '_atom_site.restraints', '_atom_site_aniso.U_11', '_atom_site_aniso.U_12_su', '_atom_site.adp_type', '_atom_site_aniso.B_22_su', '_atom_site.occupancy', '_atom_site_aniso.B_13', '_atom_site.label_component_1', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_12', '_atom_site.label_component_4', '_atom_site.disorder_group', '_atom_site.refinement_flags', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_23', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.B_33_su', '_atom_site.fract_x_su', '_atom_site.site_symmetry_order', '_atom_site.B_iso_or_equiv', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_11', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_13', '_atom_site.label_component_3', '_atom_site_aniso.B_33', '_atom_site.fract_z', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_0', '_atom_site_aniso.U_22_su', '_atom_site.label_component_5', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Cartn_z_su', '_atom_site.attached_hydrogens'} 243s print('names in cat = %s' % repr(__pyallitems)) 243s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 243s print('names in cat -> %s' % repr(__pycitems)) 243s if len(__pycitems)==0: 243s __pydummy = ciffile['_atom_site.label'] 243s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 243s print('After category creation, names in cat ->' + repr(__pycitems)) 243s 243s __loop_range1 = range(len(ciffile[__pycitems[0]])) 243s for __pi1 in __loop_range1: 243s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 243s if type not in typelist: 243s typelist = drel_runtime.aug_append(typelist,type) 243s 243s 243s 243s for type in copy(typelist): 243s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 243s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 243s 243s 243s 243s Target id: _cell.volume 243s Found explicit loop category alias: c for cell 243s Target id: model_site 243s Found category used as item tag: subscribing 243s Set sub_subject to atom_type 243s Found category used as item tag: subscribing 243s Set sub_subject to atom_type 243s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 243s atomlist = list() 243s __pyallitems = {'_atom_site.Cartn_y_su', '_atom_site.disorder_assembly', '_atom_site_aniso.B_23_su', '_atom_site.fract_y', '_atom_site_aniso.B_22', '_atom_site.calc_flag', '_atom_site.label_component_6', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_12', '_atom_site.Cartn_x_su', '_atom_site.refinement_flags_occupancy', '_atom_site.Cartn_z', '_atom_site.Cartn_x', '_atom_site.Cartn_y', '_atom_site_aniso.U_13_su', '_atom_site.U_iso_or_equiv', '_atom_site.type_symbol', '_atom_site.calc_attached_atom', '_atom_site.label', '_atom_site.Wyckoff_symbol', '_atom_site.constraints', '_atom_site.chemical_conn_number', '_atom_site.occupancy_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_23', '_atom_site_aniso.U_23_su', '_atom_site_aniso.matrix_B', '_atom_site.fract_x', '_atom_site_aniso.ratio', '_atom_site.fract_xyz', '_atom_site.tensor_beta', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.B_12_su', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22', '_atom_site.description', '_atom_site.fract_y_su', '_atom_site.fract_z_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_11_su', '_atom_site.label_component_2', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_11_su', '_atom_site.restraints', '_atom_site_aniso.U_11', '_atom_site_aniso.U_12_su', '_atom_site.adp_type', '_atom_site_aniso.B_22_su', '_atom_site.occupancy', '_atom_site_aniso.B_13', '_atom_site.label_component_1', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_12', '_atom_site.label_component_4', '_atom_site.disorder_group', '_atom_site.refinement_flags', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_23', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.B_33_su', '_atom_site.fract_x_su', '_atom_site.site_symmetry_order', '_atom_site.B_iso_or_equiv', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_11', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_13', '_atom_site.label_component_3', '_atom_site_aniso.B_33', '_atom_site.fract_z', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_0', '_atom_site_aniso.U_22_su', '_atom_site.label_component_5', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Cartn_z_su', '_atom_site.attached_hydrogens'} 243s print('names in cat = %s' % repr(__pyallitems)) 243s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 243s print('names in cat -> %s' % repr(__pycitems)) 243s if len(__pycitems)==0: 243s __pydummy = ciffile['_atom_site.label'] 243s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 243s print('After category creation, names in cat ->' + repr(__pycitems)) 243s 243s __loop_range1 = range(len(ciffile[__pycitems[0]])) 243s for __pi1 in __loop_range1: 243s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 243s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 243s 243s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 243s 243s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 243s 243s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 243s 243s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 243s 243s 243s molelist = list() 243s dmin = ciffile['_geom.bond_distance_min'] 243s m = 0 243s n = 0 243s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 243s if m1!=0: 243s continue 243s 243s m = drel_runtime.aug_add(m,1) 243s 243s n = drel_runtime.aug_add(n,1) 243s 243s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 243s 243s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 243s 243s while True: 243s connect = "no" 243s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 243s if m2!=m: 243s continue 243s 243s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 243s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 243s __pyallitems = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 243s print('names in cat = %s' % repr(__pyallitems)) 243s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 243s print('names in cat -> %s' % repr(__pycitems)) 243s if len(__pycitems)==0: 243s __pydummy = ciffile['_space_group_symop.id'] 243s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 243s print('After category creation, names in cat ->' + repr(__pycitems)) 243s 243s __loop_range2 = range(len(ciffile[__pycitems[0]])) 243s for ns in __loop_range2: 243s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 243s bxyz,tran = Closest( axyz,a2,ciffile) 243s 243s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 243s 243s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 243s 243s if d>dmin and d %s' % repr(__pycitems)) 243s if len(__pycitems)==0: 243s __pydummy = ciffile['_model_site.label'] 243s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 243s print('After category creation, names in cat ->' + repr(__pycitems)) 243s 243s __loop_range1 = range(len(ciffile[__pycitems[0]])) 243s for __pi1 in __loop_range1: 243s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 243s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 243s 243s __pyallitems = {'_model_site.index', '_model_site.type_symbol', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.radius_contact', '_model_site.adp_matrix_beta'} 243s print('names in cat = %s' % repr(__pyallitems)) 243s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 243s print('names in cat -> %s' % repr(__pycitems)) 243s if len(__pycitems)==0: 243s __pydummy = ciffile['_model_site.label'] 243s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 243s print('After category creation, names in cat ->' + repr(__pycitems)) 243s 243s __loop_range2 = range(len(ciffile[__pycitems[0]])) 243s for __pi2 in __loop_range2: 243s if ciffile["_model_site.symop"][__pi2]!='1_555': 243s continue 243s 243s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 243s 243s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 243s 243s label = ciffile["_model_site.label"][__pi2] 243s 243s __pyallitems = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 243s print('names in cat = %s' % repr(__pyallitems)) 243s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 243s print('names in cat -> %s' % repr(__pycitems)) 243s if len(__pycitems)==0: 243s __pydummy = ciffile['_space_group_symop.id'] 243s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 243s print('After category creation, names in cat ->' + repr(__pycitems)) 243s 243s __loop_range3 = range(len(ciffile[__pycitems[0]])) 243s for ns in __loop_range3: 243s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) 243s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 243s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 243s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 243s tran = list( StarList([i,j,k])) 243s bxyz = drel_runtime.drel_add(axyz,tran) 243s 243s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 243s 243s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 243s 243s if dradc: 243s continue 243s 243s 243s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 243s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 243s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 243s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 243s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 243s 243s 243s 243s 243s 243s 243s 243s 243s 243s 243s 243s 243s Target id: _exptl_crystal.f_000 243s Target id: _geom_hbond.angle_dha 243s Found explicit loop category alias: a for geom_hbond 243s Found category used as item tag: subscribing 243s Set sub_subject to atom_site 243s Target id: _atom_sites_cartn_transform.mat_23 243s Target id: _atom_type.key 243s Target id: _refln.a_meas 243s Target id: _refln.f_calc 243s Target id: _cell.reciprocal_angle_alpha 243s Found explicit loop category alias: c for cell 243s Target id: _refine_diff.density_min 243s Target id: _refln.f_squared_meas 243s Target id: _cell.reciprocal_vector_c 243s Found explicit loop category alias: c for cell 243s Target id: _cell.vector_b 243s Target id: _cell.reciprocal_orthogonal_matrix 243s Target id: _atom_type_scat.dispersion_imag 243s Found explicit loop category alias: q for atom_type_scat 243s Target id: _refln.b_meas 243s Target id: _atom_site.type_symbol 243s Target id: _refln.f_squared_calc 243s Target id: _atom_site.fract_xyz 243s Found explicit loop category alias: a for atom_site 243s Target id: _cell.reciprocal_length_c 243s Target id: _atom_site.tensor_beta 243s Found explicit loop category alias: a for atom_site 243s Target id: _model_site.radius_contact 243s Found explicit loop category alias: m for model_site 243s Found category used as item tag: subscribing 243s Set sub_subject to atom_type 243s Target id: _space_group.crystal_system 243s Target id: _space_group_symop.t 243s Target id: _cell.orthogonal_matrix 243s Found explicit loop category alias: c for cell 243s Target id: _reflns.limit_min 243s Found explicit loop category alias: t for reflns 243s Target id: _cell.reciprocal_metric_tensor 243s Found explicit loop category alias: c for cell 243s Target id: _exptl_crystal_face.hkl 243s Found explicit loop category alias: f for exptl_crystal_face 243s Target id: _atom_sites_fract_transform.matrix 243s Found explicit loop category alias: a for atom_sites_fract_transform 243s Target id: _atom_sites_fract_transform.vector 243s Found explicit loop category alias: t for atom_sites_fract_transform 243s Target id: _cell.reciprocal_angle_beta 243s Found explicit loop category alias: c for cell 243s Target id: _refln.d_spacing 243s Target id: _space_group_symop.id 243s Target id: _refln.intensity_calc 243s Target id: _atom_sites_cartn_transform.mat_12 243s Target id: _refln.phase_calc 243s Target id: geom_angle 243s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 243s dmin = ciffile['_geom.bond_distance_min'] 243s __pyallitems = {'_model_site.index', '_model_site.type_symbol', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.radius_contact', '_model_site.adp_matrix_beta'} 243s print('names in cat = %s' % repr(__pyallitems)) 243s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 243s print('names in cat -> %s' % repr(__pycitems)) 243s if len(__pycitems)==0: 243s __pydummy = ciffile['_model_site.label'] 243s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 243s print('After category creation, names in cat ->' + repr(__pycitems)) 243s 243s __loop_range1 = range(len(ciffile[__pycitems[0]])) 243s for i in __loop_range1: 243s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 243s __pyallitems = {'_model_site.index', '_model_site.type_symbol', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.radius_contact', '_model_site.adp_matrix_beta'} 243s print('names in cat = %s' % repr(__pyallitems)) 243s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 243s print('names in cat -> %s' % repr(__pycitems)) 243s if len(__pycitems)==0: 243s __pydummy = ciffile['_model_site.label'] 243s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 243s print('After category creation, names in cat ->' + repr(__pycitems)) 243s 243s __loop_range2 = range(len(ciffile[__pycitems[0]])) 243s for j in __loop_range2: 243s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 243s continue 243s 243s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 243s 243s d1 = numpy.linalg.norm( v1) 243s 243s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 243s continue 243s 243s 243s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 243s 243s __pyallitems = {'_model_site.index', '_model_site.type_symbol', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.radius_contact', '_model_site.adp_matrix_beta'} 243s print('names in cat = %s' % repr(__pyallitems)) 243s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 243s print('names in cat -> %s' % repr(__pycitems)) 243s if len(__pycitems)==0: 243s __pydummy = ciffile['_model_site.label'] 243s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 243s print('After category creation, names in cat ->' + repr(__pycitems)) 243s 243s __loop_range3 = range(len(ciffile[__pycitems[0]])) 243s __loop_range3 = [a for a in __loop_range3 if a > j] 243s for k in __loop_range3: 243s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 243s continue 243s 243s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 243s 243s d2 = numpy.linalg.norm( v2) 243s 243s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 243s continue 243s 243s 243s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 243s 243s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 243s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 243s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 243s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 243s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 243s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 243s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 243s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 243s 243s 243s 243s 243s 243s 243s 243s 243s Target id: _diffrn_reflns_transf_matrix.tij 243s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 243s Target id: _atom_site_aniso.matrix_b 243s Found explicit loop category alias: a for atom_site_aniso 243s Target id: _atom_type_scat.hi_ang_fox_coeffs 243s Found explicit loop category alias: t for atom_type_scat 243s Target id: _atom_type.number_in_cell 243s Found explicit loop category alias: t for atom_type 243s Target id: _geom_hbond.distance_ha 243s Found explicit loop category alias: g for geom_hbond 243s Found category used as item tag: subscribing 243s Set sub_subject to atom_site 243s Found category used as item tag: subscribing 243s Set sub_subject to atom_site 243s Target id: geom_bond 243s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 243s dmin = ciffile['_geom.bond_distance_min'] 243s __pyallitems = {'_model_site.index', '_model_site.type_symbol', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.radius_contact', '_model_site.adp_matrix_beta'} 243s print('names in cat = %s' % repr(__pyallitems)) 243s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 243s print('names in cat -> %s' % repr(__pycitems)) 243s if len(__pycitems)==0: 243s __pydummy = ciffile['_model_site.label'] 243s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 243s print('After category creation, names in cat ->' + repr(__pycitems)) 243s 243s __loop_range1 = range(len(ciffile[__pycitems[0]])) 243s for i in __loop_range1: 243s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 243s __pyallitems = {'_model_site.index', '_model_site.type_symbol', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.radius_contact', '_model_site.adp_matrix_beta'} 243s print('names in cat = %s' % repr(__pyallitems)) 243s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 243s print('names in cat -> %s' % repr(__pycitems)) 243s if len(__pycitems)==0: 243s __pydummy = ciffile['_model_site.label'] 243s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 243s print('After category creation, names in cat ->' + repr(__pycitems)) 243s 243s __loop_range2 = range(len(ciffile[__pycitems[0]])) 243s for j in __loop_range2: 243s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 243s continue 243s 243s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 243s 243s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 243s continue 243s 243s 243s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 243s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 243s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 243s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 243s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 243s 243s 243s 243s 243s 243s 243s Target id: _model_site.cartn_xyz 243s Found explicit loop category alias: m for model_site 243s Target id: _exptl_crystal.colour 243s Target id: _space_group_symop.rt 243s Target id: _cell.reciprocal_angle_gamma 243s Found explicit loop category alias: c for cell 243s Target id: _atom_sites_cartn_transform.mat_22 243s Target id: _atom_sites_cartn_transform.mat_21 243s Target id: _space_group.multiplicity 243s Target id: _cell.reciprocal_vector_a 243s Found explicit loop category alias: c for cell 243s Target id: geom_torsion 243s Syntax error at position 1410, line 35280 token =, value = 243s Surrounding text: .atom_site_label_1 = m1.label 243s .atom_site_label_2 *= m2.label 243s .atom_site_label_3 = m3.label 243s 243s Syntax error in method for geom_torsion; leaving as is 243s ("", 'SyntaxError()') 243s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 243s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 243s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 243s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 243s ~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 243s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 243s tok = call_errorfunc(self.errorfunc, errtoken, self) 243s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 243s r = errorfunc(token) 243s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 243s raise SyntaxError 243s None 243s Target id: _atom_sites_cartn_transform.mat_32 243s Target id: _diffrn_standard_refln.hkl 243s Found explicit loop category alias: d for diffrn_standard_refln 243s Target id: _refln.b_calc 243s Target id: _cell_measurement_refln.hkl 243s Found explicit loop category alias: c for cell_measurement_refln 243s Target id: _atom_type.radius_contact 243s Target id: _cell.reciprocal_length_a 243s Target id: _model_site.adp_eigen_system 243s Target id: _atom_type_scat.dispersion_real 243s Found explicit loop category alias: q for atom_type_scat 243s Target id: _model_site.radius_bond 243s Found explicit loop category alias: m for model_site 243s Found category used as item tag: subscribing 243s Set sub_subject to atom_type 243s Target id: _model_site.fract_xyz 243s Found explicit loop category alias: m for model_site 243s Found category used as item tag: subscribing 243s Set sub_subject to atom_site 243s Target id: _diffrn_orient_refln.hkl 243s Found explicit loop category alias: a for diffrn_orient_refln 243s Target id: _geom_bond.distance 243s Found explicit loop category alias: b for geom_bond 243s Found category used as item tag: subscribing 243s Set sub_subject to atom_site 243s Target id: _atom_sites_cartn_transform.mat_13 243s Target id: _refine_diff.density_max 243s Target id: _reflns.limit_max 243s Found explicit loop category alias: t for reflns 243s Target id: _cell.convert_uij_to_betaij 243s Found explicit loop category alias: c for cell 243s Target id: _refln.f_squared_meas_su 243s Target id: _atom_site_aniso.type_symbol 243s Target id: _geom_angle.value 243s Found explicit loop category alias: a for geom_angle 243s Found category used as item tag: subscribing 243s Set sub_subject to atom_site 243s Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] 243s Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] 243s Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 243s Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] 243s Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] 243s Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"] 243s Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] 243s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 243s def SymKey (s,ciffile): 243s if s=='.': 243s n = 1 243s 243s else: 243s n = int( s[0]) 243s 243s SymKey = n 243s 243s 243s return SymKey 243s 243s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 243s def Closest (v,w,ciffile): 243s d = numpy.subtract(v,w) 243s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 243s 243s Closest = list( [drel_runtime.drel_add(v,t),t]) 243s 243s 243s return Closest 243s 243s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 243s def AtomType (s,ciffile): 243s m = len( s) 243s n = 1 243s 243s if m>1 and s[1] not in '0123456789': 243s n = 2 243s 243s 243s if m>2 and s[2] in '+-': 243s n = 3 243s 243s 243s if m>3 and s[3] in '+-': 243s n = 4 243s 243s 243s AtomType = s[0:n] 243s 243s 243s return AtomType 243s 243s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 243s def SeitzFromJones (j,ciffile): 243s joneschrs = "123456xyz/,+- " 243s s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') 243s 243s axis = 0 243s 243s sign = 1 243s 243s inum = 0 243s 243s for i in range(0,numpy.subtract(len( j),1)+1,1): 243s c = j[i] 243s if c not in joneschrs: 243s print( 'illegal char in symmetry xyz') 243s 243s 243s if c==' ': 243s continue 243s 243s 243s if c==',': 243s axis = drel_runtime.aug_add(axis,1) 243s inum = 0 243s 243s sign = 1 243s 243s 243s elif c=='+': 243s sign = drel_runtime.drel_dot(+1,1) 243s 243s elif c=='-': 243s sign = drel_runtime.drel_dot(-1,1) 243s 243s elif c=='x': 243s s[axis,0] = sign 243s 243s elif c=='y': 243s s[axis,1] = sign 243s 243s elif c=='z': 243s s[axis,2] = sign 243s 243s else: 243s if inum==0: 243s m = int( c) 243s 243s if inum==1 and c!='/': 243s print( 'illegal num in symmetry xyz') 243s 243s 243s if inum==2: 243s n = int( c) 243s if n==5: 243s print( 'illegal translation in symmetry xyz') 243s 243s 243s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 243s 243s sign = 1 243s 243s 243s 243s inum = drel_runtime.aug_add(inum,1) 243s 243s 243s 243s 243s 243s SeitzFromJones = s 243s 243s 243s return SeitzFromJones 244s . 244s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 244s def Symop (n,t,ciffile): 244s d = drel_runtime.drel_add(t,5) 244s Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) 244s 244s 244s return Symop 244s 244s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 244s def SymLat (s,ciffile): 244s if s[0]==' ': 244s v = StarList([5,5,5]) 244s 244s else: 244s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 244s 244s SymLat = numpy.subtract(v,5) 244s 244s 244s return SymLat 244s 244s Set sub_subject to space_group_symop 244s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 244s def SymEquiv (c,x,ciffile): 244s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 244s SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) 244s 244s 244s return SymEquiv 244s 244s _atom_type.symbol: is_value False provide_value False value ['O', 'C', 'H'] 244s _atom_type.oxidation_number: is_value False provide_value False value ['0', '0', '0'] 244s _atom_type.atomic_mass: is_value False provide_value False value ['15.999', '12.011', '1.008'] 244s _atom_type.number_in_cell: is_value False provide_value False value ['12', '28', '24'] 244s Keyed packet: ['O', '0', '15.999', '12'] 244s All recursive calls will set allow_defaults to False 244s Recursion watch: call stack: ['_atom_type_scat.symbol'] 244s Aliases for _atom_type_scat.symbol: [('_atom_type_scat.symbol', ['_atom_type_scat.symbol', '_atom_type_scat_symbol'])] 244s **Tried pullbacks, obtained for atom_type_scat {} 244s Warning: no way of deriving item _atom_type_scat.symbol, allow_defaults is False 244s All recursive calls will set allow_defaults to True 244s Recursion watch: call stack: ['_atom_type_scat.symbol'] 244s Aliases for _atom_type_scat.symbol: [('_atom_type_scat.symbol', ['_atom_type_scat.symbol', '_atom_type_scat_symbol'])] 244s **Tried pullbacks, obtained for atom_type_scat {} 244s Warning: no way of deriving item _atom_type_scat.symbol, allow_defaults is True 244s In StarBlock.__getitem__, StarDerivationFailure('_atom_type_scat.symbol') 244s All recursive calls will set allow_defaults to False 244s Recursion watch: call stack: ['_atom_type_scat.symbol'] 244s Aliases for _atom_type_scat.symbol: [('_atom_type_scat.symbol', ['_atom_type_scat.symbol', '_atom_type_scat_symbol'])] 244s **Tried pullbacks, obtained for atom_type_scat {} 244s Warning: no way of deriving item _atom_type_scat.symbol, allow_defaults is True 244s CIF_CORE3.0.06 is a DDLm dictionary 244s Import mode All applied to following frames 245s ['_diffrn_refln.counts_bg_1', '_atom_site_aniso.u_33', '_geom_hbond.atom_site_label_d', '_diffrn_orient_matrix.ub_22', '_atom_site.label_component_6', '_diffrn_standard_refln.index_k', '_atom_site_aniso.b_13', '_atom_type.element_symbol', '_geom_contact.atom_site_label_2', '_diffrn_orient_refln.angle_omega', '_reflns.limit_h_min', '_reflns.limit_l_min', '_exptl_crystal_face.diffr_kappa', '_atom_type_scat.hi_ang_fox_c2', '_diffrn_orient_matrix.ub_31', '_atom_site.cartn_x_su', '_geom_torsion.site_symmetry_4', '_atom_site_aniso.u_33_su', '_atom_type_scat.cromer_mann_b2', '_diffrn_orient_refln.angle_kappa', '_diffrn_refln.counts_total', '_atom_site_aniso.b_23_su', '_cell_measurement_refln.index_k', '_diffrn_reflns_transf_matrix.12', '_diffrn_orient_refln.angle_chi', '_atom_site.cartn_y_su', '_cell.length_a', '_diffrn_refln.index_k', '_atom_site_aniso.u_23_su', '_diffrn_orient_matrix.ub_32', '_diffrn_refln.angle_psi', '_atom_site.label_component_4', '_cell_measurement_refln.index_h', '_atom_site_aniso.b_22', '_cell.angle_gamma_su', '_cell_measurement_refln.index_l', '_geom_torsion.atom_site_label_2', '_exptl_crystal_face.diffr_chi', '_geom_angle.site_symmetry_3', '_diffrn_refln.index_h', '_exptl_crystal_face.diffr_psi', '_geom_angle.site_symmetry_1', '_atom_sites_cartn_transform.vec_2', '_cell.angle_beta', '_atom_sites_fract_transform.mat_22', '_atom_site_aniso.b_11_su', '_atom_sites_fract_transform.mat_13', '_reflns.limit_k_min', '_diffrn_reflns_transf_matrix.13', '_geom_bond.atom_site_label_1', '_diffrn_refln.counts_bg_2', '_diffrn_reflns.limit_l_min', '_atom_site_aniso.u_11', '_atom_sites_cartn_transform.mat_11', '_diffrn_orient_matrix.ub_13', '_diffrn_reflns.limit_l_max', '_atom_sites_fract_transform.mat_11', '_display_colour.blue', '_refln.index_l', '_diffrn_orient_refln.angle_psi', '_atom_sites_fract_transform.mat_23', '_atom_type.atomic_mass', '_atom_sites_fract_transform.mat_31', '_geom_angle.atom_site_label_3', '_atom_site_aniso.b_33', '_atom_site_aniso.b_11', '_diffrn_reflns_transf_matrix.11', '_geom_bond.site_symmetry_1', '_atom_site.fract_y_su', '_geom_torsion.atom_site_label_4', '_reflns.limit_l_max', '_atom_site.fract_z_su', '_diffrn_refln.counts_peak', '_space_group.name_h-m_ref', '_atom_site.label_component_2', '_cell.angle_beta_su', '_atom_site_aniso.u_23', '_geom_torsion.site_symmetry_2', '_diffrn_orient_refln.index_l', '_atom_sites_cartn_transform.mat_33', '_geom_torsion.atom_site_label_3', '_atom_site.label_component_1', '_atom_sites_cartn_transform.mat_31', '_geom_angle.atom_site_label_1', '_diffrn_orient_refln.index_k', '_atom_sites_fract_transform.mat_33', '_atom_site_aniso.u_11_su', '_atom_sites_cartn_transform.mat_23', '_cell.length_b_su', '_exptl_crystal_appearance.hue', '_atom_site.label_component_3', '_geom_bond.atom_site_label_2', '_atom_site.fract_z', '_cell.angle_alpha_su', '_diffrn_orient_matrix.ub_11', '_atom_sites_fract_transform.vec_3', '_display_colour.red', '_diffrn_reflns_transf_matrix.31', '_atom_site.fract_y', '_atom_site_aniso.b_13_su', '_geom_torsion.site_symmetry_3', '_diffrn_reflns.limit_h_min', '_diffrn_standard_refln.index_h', '_cell.angle_gamma', '_atom_site_aniso.u_13_su', '_atom_type_scat.hi_ang_fox_c1', '_diffrn_reflns_transf_matrix.22', '_atom_site.label', '_atom_type.electron_count', '_atom_type_scat.cromer_mann_c', '_diffrn_orient_refln.index_h', '_model_site.symop', '_atom_site_aniso.u_22', '_geom_angle.site_symmetry_2', '_atom_site.fract_x', '_atom_type.atomic_number', '_diffrn_orient_matrix.ub_23', '_atom_site.cartn_z', '_atom_sites_fract_transform.mat_12', '_diffrn_orient_matrix.ub_12', '_atom_type_scat.cromer_mann_b1', '_geom_hbond.site_symmetry_h', '_atom_type.display_colour', '_atom_site_aniso.b_12_su', '_diffrn_refln.angle_phi', '_diffrn_refln.angle_theta', '_reflns.limit_h_max', '_geom_torsion.atom_site_label_1', '_atom_type_scat.hi_ang_fox_c0', '_diffrn_source.target', '_geom_torsion.site_symmetry_1', '_geom_hbond.atom_site_label_h', '_diffrn_reflns_transf_matrix.23', '_atom_type_scat.dispersion_imag_mo', '_diffrn_orient_matrix.ub_33', '_atom_site_aniso.b_23', '_exptl_crystal_face.index_h', '_refln.index_k', '_diffrn_refln.counts_net', '_diffrn_orient_matrix.ub_21', '_atom_site.cartn_x', '_atom_sites_cartn_transform.vec_1', '_cell.angle_alpha', '_atom_type_scat.cromer_mann_b4', '_atom_site.fract_x_su', '_geom_hbond.site_symmetry_d', '_atom_sites_cartn_transform.mat_12', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.cromer_mann_a3', '_cell.length_c', '_reflns.limit_k_max', '_exptl_crystal_face.index_k', '_diffrn_reflns_transf_matrix.21', '_diffrn_refln.angle_kappa', '_atom_site_aniso.b_22_su', '_diffrn_orient_refln.angle_theta', '_cell.length_a_su', '_atom_site_aniso.u_12_su', '_atom_type_scat.cromer_mann_a2', '_geom_contact.site_symmetry_1', '_atom_sites_cartn_transform.vec_3', '_atom_type.radius_bond', '_atom_sites_cartn_transform.mat_22', '_atom_site.cartn_y', '_atom_sites_cartn_transform.mat_21', '_atom_type_scat.dispersion_real_cu', '_atom_sites_fract_transform.mat_32', '_geom_contact.atom_site_label_1', '_geom_hbond.site_symmetry_a', '_atom_site_aniso.b_33_su', '_diffrn_refln.angle_chi', '_atom_sites_cartn_transform.mat_32', '_atom_sites_fract_transform.vec_1', '_cell.length_b', '_atom_site.cartn_z_su', '_atom_type_scat.cromer_mann_b3', '_atom_site_aniso.u_13', '_diffrn_refln.index_l', '_diffrn_reflns_transf_matrix.32', '_atom_site_aniso.b_12', '_atom_sites_fract_transform.vec_2', '_atom_type_scat.hi_ang_fox_c3', '_diffrn_orient_refln.angle_phi', '_geom_contact.site_symmetry_2', '_atom_type_scat.cromer_mann_a1', '_diffrn_reflns.limit_k_min', '_display_colour.green', '_refln.index_h', '_atom_type_scat.dispersion_real_mo', '_diffrn_reflns.limit_h_max', '_geom_hbond.atom_site_label_a', '_diffrn_standard_refln.index_l', '_diffrn_refln.angle_omega', '_exptl_crystal_face.diffr_phi', '_atom_sites_cartn_transform.mat_13', '_exptl_crystal_face.index_l', '_model_site.display_colour', '_atom_site_aniso.u_22_su', '_cell.length_c_su', '_diffrn_reflns.limit_k_max', '_space_group.name_schoenflies', '_atom_type_scat.cromer_mann_a4', '_atom_site.label_component_0', '_atom_site.label_component_5', '_atom_site_aniso.u_12', '_geom_bond.site_symmetry_2', '_display_colour.hue', '_diffrn_reflns_transf_matrix.33', '_atom_sites_fract_transform.mat_21'] 245s TEMPL_ATTR1.4.08 is a DDLm dictionary 245s Import mode All applied to following frames 245s [] 245s Loopable cats:[] 245s Expansion list:{} 245s Expansion cat/obj values: {} 245s Keys for categories{} 245s Added file:///tmp/autopkgtest.Sdh1QQ/build.422/src/dictionaries/templ_attr.cif to cached dictionaries 245s COM_VAL1.4.05 is a DDLm dictionary 245s Import mode All applied to following frames 245s [] 245s Loopable cats:[] 245s Expansion list:{} 245s Expansion cat/obj values: {} 245s Keys for categories{} 245s Added file:///tmp/autopkgtest.Sdh1QQ/build.422/src/dictionaries/templ_enum.cif to cached dictionaries 245s Loopable cats:['diffrn_standard_refln', 'diffrn_radiation_wavelength', 'geom_hbond', 'diffrn_orient_refln', 'atom_site_aniso', 'space_group_wyckoff', 'publ_author', 'diffrn_attenuator', 'refine_ls_class', 'publ_manuscript_incl_extra', 'atom_type', 'model_site', 'audit_link', 'reflns_class', 'display_colour', 'valence_ref', 'journal_index', 'reflns_shell', 'publ_body', 'geom_contact', 'citation_author', 'valence_param', 'diffrn_refln', 'atom_type_scat', 'publ_contact_author', 'space_group_symop', 'diffrn_scale_group', 'geom_angle', 'cell_measurement_refln', 'geom_bond', 'chemical_conn_atom', 'reflns_scale', 'chemical_conn_bond', 'geom_torsion', 'exptl_crystal_face', 'citation', 'refln', 'citation_editor', 'audit_contact_author', 'audit_author', 'atom_site', 'diffrn_reflns_class', 'space_group_generator'] 245s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 245s Expansion cat/obj values: {('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12']} 245s Keys for categories{'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'publ_author': [['_publ_author.name']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'refine_ls_class': [['_refine_ls_class.code']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'model_site': [['_model_site.label', '_model_site.symop']], 'audit_link': [['_audit_link.block_code']], 'reflns_class': [['_reflns_class.code']], 'display_colour': [['_display_colour.hue']], 'valence_ref': [['_valence_ref.id']], 'journal_index': [['_journal_index.id']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'publ_body': [['_publ_body.label']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'valence_param': [['_valence_param.id']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'publ_contact_author': [['_publ_contact_author.name']], 'space_group_symop': [['_space_group_symop.id']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'reflns_scale': [['_reflns_scale.group_code']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'citation': [['_citation.id']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'audit_contact_author': [['_audit_contact_author.name']], 'audit_author': [['_audit_author.name']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'space_group_generator': [['_space_group_generator.key']]} 245s Doing full dictionary initialisation 245s Target id: _diffrn_orient_matrix.ubij 245s Found explicit loop category alias: o for diffrn_orient_matrix 245s Target id: _space_group_symop.r 245s Target id: _refln.sin_theta_over_lambda 245s Found explicit loop category alias: r for refln 245s Target id: _cell.atomic_mass 245s Target id: _cell.metric_tensor 245s Found explicit loop category alias: c for cell 245s Target id: _geom_hbond.distance_da 245s Found explicit loop category alias: g for geom_hbond 245s Found category used as item tag: subscribing 245s Set sub_subject to atom_site 245s Found category used as item tag: subscribing 245s Set sub_subject to atom_site 245s Target id: _display_colour.rgb 245s Found explicit loop category alias: c for display_colour 245s Target id: _atom_site.cartn_xyz 245s Found explicit loop category alias: a for atom_site 245s Target id: _atom_site_aniso.matrix_u 245s Found explicit loop category alias: a for atom_site_aniso 245s Target id: _refln.form_factor_table 245s Found explicit loop category alias: r for refln 245s Target id: _exptl_crystal.density_diffrn 245s Target id: _refine_ls.f_calc_precision 245s Target id: _atom_type_scat.dispersion 245s Found explicit loop category alias: s for atom_type_scat 245s Target id: _refine_diff.density_rms 245s Target id: _refln.a_calc 245s Target id: _refln.f_meas 245s Target id: _model_site.adp_matrix_beta 245s Found explicit loop category alias: m for model_site 245s Set sub_subject to atom_site 245s Set sub_subject to space_group_symop 245s Target id: _refln.f_meas_su 245s Target id: _space_group_symop.seitz_matrix 245s Target id: _refine_ls.r_factor_all 245s Target id: _atom_type_scat.cromer_mann_coeffs 245s Found explicit loop category alias: t for atom_type_scat 245s Target id: _geom_contact.distance 245s Found explicit loop category alias: c for geom_contact 245s Found category used as item tag: subscribing 245s Set sub_subject to atom_site 245s Target id: _atom_sites_cartn_transform.mat_11 245s Target id: atom_type 245s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 245s typelist = list() 245s __pyallitems = {'_atom_site.Cartn_y_su', '_atom_site.disorder_assembly', '_atom_site_aniso.B_23_su', '_atom_site.fract_y', '_atom_site_aniso.B_22', '_atom_site.calc_flag', '_atom_site.label_component_6', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_12', '_atom_site.Cartn_x_su', '_atom_site.refinement_flags_occupancy', '_atom_site.Cartn_z', '_atom_site.Cartn_x', '_atom_site.Cartn_y', '_atom_site_aniso.U_13_su', '_atom_site.U_iso_or_equiv', '_atom_site.type_symbol', '_atom_site.calc_attached_atom', '_atom_site.label', '_atom_site.Wyckoff_symbol', '_atom_site.constraints', '_atom_site.chemical_conn_number', '_atom_site.occupancy_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_23', '_atom_site_aniso.U_23_su', '_atom_site_aniso.matrix_B', '_atom_site.fract_x', '_atom_site_aniso.ratio', '_atom_site.fract_xyz', '_atom_site.tensor_beta', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.B_12_su', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22', '_atom_site.description', '_atom_site.fract_y_su', '_atom_site.fract_z_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_11_su', '_atom_site.label_component_2', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_11_su', '_atom_site.restraints', '_atom_site_aniso.U_11', '_atom_site_aniso.U_12_su', '_atom_site.adp_type', '_atom_site_aniso.B_22_su', '_atom_site.occupancy', '_atom_site_aniso.B_13', '_atom_site.label_component_1', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_12', '_atom_site.label_component_4', '_atom_site.disorder_group', '_atom_site.refinement_flags', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_23', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.B_33_su', '_atom_site.fract_x_su', '_atom_site.site_symmetry_order', '_atom_site.B_iso_or_equiv', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_11', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_13', '_atom_site.label_component_3', '_atom_site_aniso.B_33', '_atom_site.fract_z', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_0', '_atom_site_aniso.U_22_su', '_atom_site.label_component_5', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Cartn_z_su', '_atom_site.attached_hydrogens'} 245s print('names in cat = %s' % repr(__pyallitems)) 245s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 245s print('names in cat -> %s' % repr(__pycitems)) 245s if len(__pycitems)==0: 245s __pydummy = ciffile['_atom_site.label'] 245s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 245s print('After category creation, names in cat ->' + repr(__pycitems)) 245s 245s __loop_range1 = range(len(ciffile[__pycitems[0]])) 245s for __pi1 in __loop_range1: 245s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 245s if type not in typelist: 245s typelist = drel_runtime.aug_append(typelist,type) 245s 245s 245s 245s for type in copy(typelist): 245s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 245s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 245s 245s 245s 245s Target id: _cell.volume 245s Found explicit loop category alias: c for cell 245s Target id: model_site 245s Found category used as item tag: subscribing 245s Set sub_subject to atom_type 245s Found category used as item tag: subscribing 245s Set sub_subject to atom_type 245s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 245s atomlist = list() 245s __pyallitems = {'_atom_site.Cartn_y_su', '_atom_site.disorder_assembly', '_atom_site_aniso.B_23_su', '_atom_site.fract_y', '_atom_site_aniso.B_22', '_atom_site.calc_flag', '_atom_site.label_component_6', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_12', '_atom_site.Cartn_x_su', '_atom_site.refinement_flags_occupancy', '_atom_site.Cartn_z', '_atom_site.Cartn_x', '_atom_site.Cartn_y', '_atom_site_aniso.U_13_su', '_atom_site.U_iso_or_equiv', '_atom_site.type_symbol', '_atom_site.calc_attached_atom', '_atom_site.label', '_atom_site.Wyckoff_symbol', '_atom_site.constraints', '_atom_site.chemical_conn_number', '_atom_site.occupancy_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_23', '_atom_site_aniso.U_23_su', '_atom_site_aniso.matrix_B', '_atom_site.fract_x', '_atom_site_aniso.ratio', '_atom_site.fract_xyz', '_atom_site.tensor_beta', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.B_12_su', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22', '_atom_site.description', '_atom_site.fract_y_su', '_atom_site.fract_z_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_11_su', '_atom_site.label_component_2', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_11_su', '_atom_site.restraints', '_atom_site_aniso.U_11', '_atom_site_aniso.U_12_su', '_atom_site.adp_type', '_atom_site_aniso.B_22_su', '_atom_site.occupancy', '_atom_site_aniso.B_13', '_atom_site.label_component_1', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_12', '_atom_site.label_component_4', '_atom_site.disorder_group', '_atom_site.refinement_flags', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_23', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.B_33_su', '_atom_site.fract_x_su', '_atom_site.site_symmetry_order', '_atom_site.B_iso_or_equiv', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_11', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_13', '_atom_site.label_component_3', '_atom_site_aniso.B_33', '_atom_site.fract_z', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_0', '_atom_site_aniso.U_22_su', '_atom_site.label_component_5', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Cartn_z_su', '_atom_site.attached_hydrogens'} 245s print('names in cat = %s' % repr(__pyallitems)) 245s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 245s print('names in cat -> %s' % repr(__pycitems)) 245s if len(__pycitems)==0: 245s __pydummy = ciffile['_atom_site.label'] 245s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 245s print('After category creation, names in cat ->' + repr(__pycitems)) 245s 245s __loop_range1 = range(len(ciffile[__pycitems[0]])) 245s for __pi1 in __loop_range1: 245s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 245s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 245s 245s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 245s 245s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 245s 245s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 245s 245s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 245s 245s 245s molelist = list() 245s dmin = ciffile['_geom.bond_distance_min'] 245s m = 0 245s n = 0 245s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 245s if m1!=0: 245s continue 245s 245s m = drel_runtime.aug_add(m,1) 245s 245s n = drel_runtime.aug_add(n,1) 245s 245s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 245s 245s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 245s 245s while True: 245s connect = "no" 245s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 245s if m2!=m: 245s continue 245s 245s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 245s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 245s __pyallitems = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 245s print('names in cat = %s' % repr(__pyallitems)) 245s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 245s print('names in cat -> %s' % repr(__pycitems)) 245s if len(__pycitems)==0: 245s __pydummy = ciffile['_space_group_symop.id'] 245s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 245s print('After category creation, names in cat ->' + repr(__pycitems)) 245s 245s __loop_range2 = range(len(ciffile[__pycitems[0]])) 245s for ns in __loop_range2: 245s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 245s bxyz,tran = Closest( axyz,a2,ciffile) 245s 245s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 245s 245s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 245s 245s if d>dmin and d %s' % repr(__pycitems)) 245s if len(__pycitems)==0: 245s __pydummy = ciffile['_model_site.label'] 245s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 245s print('After category creation, names in cat ->' + repr(__pycitems)) 245s 245s __loop_range1 = range(len(ciffile[__pycitems[0]])) 245s for __pi1 in __loop_range1: 245s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 245s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 245s 245s __pyallitems = {'_model_site.index', '_model_site.type_symbol', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.radius_contact', '_model_site.adp_matrix_beta'} 245s print('names in cat = %s' % repr(__pyallitems)) 245s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 245s print('names in cat -> %s' % repr(__pycitems)) 245s if len(__pycitems)==0: 245s __pydummy = ciffile['_model_site.label'] 245s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 245s print('After category creation, names in cat ->' + repr(__pycitems)) 245s 245s __loop_range2 = range(len(ciffile[__pycitems[0]])) 245s for __pi2 in __loop_range2: 245s if ciffile["_model_site.symop"][__pi2]!='1_555': 245s continue 245s 245s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 245s 245s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 245s 245s label = ciffile["_model_site.label"][__pi2] 245s 245s __pyallitems = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 245s print('names in cat = %s' % repr(__pyallitems)) 245s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 245s print('names in cat -> %s' % repr(__pycitems)) 245s if len(__pycitems)==0: 245s __pydummy = ciffile['_space_group_symop.id'] 245s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 245s print('After category creation, names in cat ->' + repr(__pycitems)) 245s 245s __loop_range3 = range(len(ciffile[__pycitems[0]])) 245s for ns in __loop_range3: 245s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) 245s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 245s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 245s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 245s tran = list( StarList([i,j,k])) 245s bxyz = drel_runtime.drel_add(axyz,tran) 245s 245s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 245s 245s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 245s 245s if dradc: 245s continue 245s 245s 245s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 245s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 245s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 245s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 245s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 245s 245s 245s 245s 245s 245s 245s 245s 245s 245s 245s 245s 245s Target id: _exptl_crystal.f_000 245s Target id: _geom_hbond.angle_dha 245s Found explicit loop category alias: a for geom_hbond 245s Found category used as item tag: subscribing 245s Set sub_subject to atom_site 245s Target id: _atom_sites_cartn_transform.mat_23 245s Target id: _atom_type.key 245s Target id: _refln.a_meas 245s Target id: _refln.f_calc 245s Target id: _cell.reciprocal_angle_alpha 245s Found explicit loop category alias: c for cell 245s Target id: _refine_diff.density_min 245s Target id: _refln.f_squared_meas 245s Target id: _cell.reciprocal_vector_c 245s Found explicit loop category alias: c for cell 245s Target id: _cell.vector_b 245s Target id: _cell.reciprocal_orthogonal_matrix 245s Target id: _atom_type_scat.dispersion_imag 245s Found explicit loop category alias: q for atom_type_scat 245s Target id: _refln.b_meas 245s Target id: _atom_site.type_symbol 245s Target id: _refln.f_squared_calc 245s Target id: _atom_site.fract_xyz 245s Found explicit loop category alias: a for atom_site 245s Target id: _cell.reciprocal_length_c 245s Target id: _atom_site.tensor_beta 245s Found explicit loop category alias: a for atom_site 245s Target id: _model_site.radius_contact 245s Found explicit loop category alias: m for model_site 245s Found category used as item tag: subscribing 245s Set sub_subject to atom_type 245s Target id: _space_group.crystal_system 245s Target id: _space_group_symop.t 245s Target id: _cell.orthogonal_matrix 245s Found explicit loop category alias: c for cell 245s Target id: _reflns.limit_min 245s Found explicit loop category alias: t for reflns 245s Target id: _cell.reciprocal_metric_tensor 245s Found explicit loop category alias: c for cell 245s Target id: _exptl_crystal_face.hkl 245s Found explicit loop category alias: f for exptl_crystal_face 245s Target id: _atom_sites_fract_transform.matrix 245s Found explicit loop category alias: a for atom_sites_fract_transform 245s Target id: _atom_sites_fract_transform.vector 245s Found explicit loop category alias: t for atom_sites_fract_transform 245s Target id: _cell.reciprocal_angle_beta 245s Found explicit loop category alias: c for cell 245s Target id: _refln.d_spacing 245s Target id: _space_group_symop.id 245s Target id: _refln.intensity_calc 245s Target id: _atom_sites_cartn_transform.mat_12 245s Target id: _refln.phase_calc 245s Target id: geom_angle 245s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 245s dmin = ciffile['_geom.bond_distance_min'] 245s __pyallitems = {'_model_site.index', '_model_site.type_symbol', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.radius_contact', '_model_site.adp_matrix_beta'} 245s print('names in cat = %s' % repr(__pyallitems)) 245s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 245s print('names in cat -> %s' % repr(__pycitems)) 245s if len(__pycitems)==0: 245s __pydummy = ciffile['_model_site.label'] 245s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 245s print('After category creation, names in cat ->' + repr(__pycitems)) 245s 245s __loop_range1 = range(len(ciffile[__pycitems[0]])) 245s for i in __loop_range1: 245s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 245s __pyallitems = {'_model_site.index', '_model_site.type_symbol', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.radius_contact', '_model_site.adp_matrix_beta'} 245s print('names in cat = %s' % repr(__pyallitems)) 245s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 245s print('names in cat -> %s' % repr(__pycitems)) 245s if len(__pycitems)==0: 245s __pydummy = ciffile['_model_site.label'] 245s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 245s print('After category creation, names in cat ->' + repr(__pycitems)) 245s 245s __loop_range2 = range(len(ciffile[__pycitems[0]])) 245s for j in __loop_range2: 245s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 245s continue 245s 245s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 245s 245s d1 = numpy.linalg.norm( v1) 245s 245s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 245s continue 245s 245s 245s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 245s 245s __pyallitems = {'_model_site.index', '_model_site.type_symbol', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.radius_contact', '_model_site.adp_matrix_beta'} 245s print('names in cat = %s' % repr(__pyallitems)) 245s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 245s print('names in cat -> %s' % repr(__pycitems)) 245s if len(__pycitems)==0: 245s __pydummy = ciffile['_model_site.label'] 245s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 245s print('After category creation, names in cat ->' + repr(__pycitems)) 245s 245s __loop_range3 = range(len(ciffile[__pycitems[0]])) 245s __loop_range3 = [a for a in __loop_range3 if a > j] 245s for k in __loop_range3: 245s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 245s continue 245s 245s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 245s 245s d2 = numpy.linalg.norm( v2) 245s 245s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 245s continue 245s 245s 245s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 245s 245s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 245s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 245s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 245s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 245s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 245s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 245s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 245s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 245s 245s 245s 245s 245s 245s 245s 245s 245s Target id: _diffrn_reflns_transf_matrix.tij 245s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 245s Target id: _atom_site_aniso.matrix_b 245s Found explicit loop category alias: a for atom_site_aniso 245s Target id: _atom_type_scat.hi_ang_fox_coeffs 245s Found explicit loop category alias: t for atom_type_scat 245s Target id: _atom_type.number_in_cell 245s Found explicit loop category alias: t for atom_type 245s Target id: _geom_hbond.distance_ha 245s Found explicit loop category alias: g for geom_hbond 245s Found category used as item tag: subscribing 245s Set sub_subject to atom_site 245s Found category used as item tag: subscribing 245s Set sub_subject to atom_site 245s Target id: geom_bond 245s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 245s dmin = ciffile['_geom.bond_distance_min'] 245s __pyallitems = {'_model_site.index', '_model_site.type_symbol', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.radius_contact', '_model_site.adp_matrix_beta'} 245s print('names in cat = %s' % repr(__pyallitems)) 245s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 245s print('names in cat -> %s' % repr(__pycitems)) 245s if len(__pycitems)==0: 245s __pydummy = ciffile['_model_site.label'] 245s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 245s print('After category creation, names in cat ->' + repr(__pycitems)) 245s 245s __loop_range1 = range(len(ciffile[__pycitems[0]])) 245s for i in __loop_range1: 245s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 245s __pyallitems = {'_model_site.index', '_model_site.type_symbol', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.radius_contact', '_model_site.adp_matrix_beta'} 245s print('names in cat = %s' % repr(__pyallitems)) 245s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 245s print('names in cat -> %s' % repr(__pycitems)) 245s if len(__pycitems)==0: 245s __pydummy = ciffile['_model_site.label'] 245s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 245s print('After category creation, names in cat ->' + repr(__pycitems)) 245s 245s __loop_range2 = range(len(ciffile[__pycitems[0]])) 245s for j in __loop_range2: 245s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 245s continue 245s 245s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 245s 245s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 245s continue 245s 245s 245s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 245s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 245s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 245s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 245s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 245s 245s 245s 245s 245s 245s 245s Target id: _model_site.cartn_xyz 245s Found explicit loop category alias: m for model_site 245s Target id: _exptl_crystal.colour 245s Target id: _space_group_symop.rt 245s Target id: _cell.reciprocal_angle_gamma 245s Found explicit loop category alias: c for cell 245s Target id: _atom_sites_cartn_transform.mat_22 245s Target id: _atom_sites_cartn_transform.mat_21 245s Target id: _space_group.multiplicity 245s Target id: _cell.reciprocal_vector_a 245s Found explicit loop category alias: c for cell 245s Target id: geom_torsion 245s Syntax error at position 1410, line 41334 token =, value = 245s Surrounding text: .atom_site_label_1 = m1.label 245s .atom_site_label_2 *= m2.label 245s .atom_site_label_3 = m3.label 245s 245s Syntax error in method for geom_torsion; leaving as is 245s ("", 'SyntaxError()') 245s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 245s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 245s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 245s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 245s ~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 245s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 245s tok = call_errorfunc(self.errorfunc, errtoken, self) 245s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 245s r = errorfunc(token) 245s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 245s raise SyntaxError 245s None 245s Target id: _atom_sites_cartn_transform.mat_32 245s Target id: _diffrn_standard_refln.hkl 245s Found explicit loop category alias: d for diffrn_standard_refln 245s Target id: _refln.b_calc 245s Target id: _cell_measurement_refln.hkl 245s Found explicit loop category alias: c for cell_measurement_refln 245s Target id: _atom_type.radius_contact 245s Target id: _cell.reciprocal_length_a 245s Target id: _model_site.adp_eigen_system 245s Target id: _atom_type_scat.dispersion_real 245s Found explicit loop category alias: q for atom_type_scat 245s Target id: _model_site.radius_bond 245s Found explicit loop category alias: m for model_site 245s Found category used as item tag: subscribing 245s Set sub_subject to atom_type 245s Target id: _model_site.fract_xyz 245s Found explicit loop category alias: m for model_site 245s Found category used as item tag: subscribing 245s Set sub_subject to atom_site 245s Target id: _diffrn_orient_refln.hkl 245s Found explicit loop category alias: a for diffrn_orient_refln 245s Target id: _geom_bond.distance 245s Found explicit loop category alias: b for geom_bond 245s Found category used as item tag: subscribing 245s Set sub_subject to atom_site 245s Target id: _atom_sites_cartn_transform.mat_13 245s Target id: _refine_diff.density_max 245s Target id: _reflns.limit_max 245s Found explicit loop category alias: t for reflns 245s Target id: _cell.convert_uij_to_betaij 245s Found explicit loop category alias: c for cell 245s Target id: _refln.f_squared_meas_su 245s Target id: _atom_site_aniso.type_symbol 245s Target id: _geom_angle.value 245s Found explicit loop category alias: a for geom_angle 245s Found category used as item tag: subscribing 245s Set sub_subject to atom_site 245s Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] 245s Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] 245s Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 245s Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] 245s Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] 245s Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"] 245s Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] 245s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 245s def SymKey (s,ciffile): 245s if s=='.': 245s n = 1 245s 245s else: 245s n = int( s[0]) 245s 245s SymKey = n 245s 245s 245s return SymKey 245s 245s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 245s def Closest (v,w,ciffile): 245s d = numpy.subtract(v,w) 245s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 245s 245s Closest = list( [drel_runtime.drel_add(v,t),t]) 245s 245s 245s return Closest 245s 245s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 245s def AtomType (s,ciffile): 245s m = len( s) 245s n = 1 245s 245s if m>1 and s[1] not in '0123456789': 245s n = 2 245s 245s 245s if m>2 and s[2] in '+-': 245s n = 3 245s 245s 245s if m>3 and s[3] in '+-': 245s n = 4 245s 245s 245s AtomType = s[0:n] 245s 245s 245s return AtomType 245s 245s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 245s def SeitzFromJones (j,ciffile): 245s joneschrs = "123456xyz/,+- " 245s s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') 245s 245s axis = 0 245s 245s sign = 1 245s 245s inum = 0 245s 245s for i in range(0,numpy.subtract(len( j),1)+1,1): 245s c = j[i] 245s if c not in joneschrs: 245s print( 'illegal char in symmetry xyz') 245s 245s 245s if c==' ': 245s continue 245s 245s 245s if c==',': 245s axis = drel_runtime.aug_add(axis,1) 245s inum = 0 245s 245s sign = 1 245s 245s 245s elif c=='+': 245s sign = drel_runtime.drel_dot(+1,1) 245s 245s elif c=='-': 245s sign = drel_runtime.drel_dot(-1,1) 245s 245s elif c=='x': 245s s[axis,0] = sign 245s 245s elif c=='y': 245s s[axis,1] = sign 245s 245s elif c=='z': 245s s[axis,2] = sign 245s 245s else: 245s if inum==0: 245s m = int( c) 245s 245s if inum==1 and c!='/': 245s print( 'illegal num in symmetry xyz') 245s 245s 245s if inum==2: 245s n = int( c) 245s if n==5: 245s print( 'illegal translation in symmetry xyz') 245s 245s 245s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 245s 245s sign = 1 245s 245s 245s 245s inum = drel_runtime.aug_add(inum,1) 245s 245s 245s 245s 245s 245s SeitzFromJones = s 245s 245s 245s return SeitzFromJones 245s 245s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 245s def Symop (n,t,ciffile): 245s d = drel_runtime.drel_add(t,5) 245s Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) 245s 245s 245s return Symop 245s 245s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 245s def SymLat (s,ciffile): 245s if s[0]==' ': 245s v = StarList([5,5,5]) 245s 245s else: 245s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 245s 245s SymLat = numpy.subtract(v,5) 245s 245s 245s return SymLat 245s 245s Set sub_subject to space_group_symop 245s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 245s def SymEquiv (c,x,ciffile): 245s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 245s SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) 245s 245s 245s return SymEquiv 245s 245s All recursive calls will set allow_defaults to False 245s Recursion watch: call stack: ['_refln.F_calc'] 245s Aliases for _refln.F_calc: [('_refln.f_calc', ['_refln.F_calc', '_refln_F_calc'])] 245s Executing function for _refln.f_calc: 245s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex'] 245s Aliases for _refln.f_complex: [] 245s Executing function for _refln.f_complex: 245s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.hkl'] 245s Aliases for _refln.hkl: [('_refln.hkl', ['_refln.hkl'])] 245s Executing function for _refln.hkl: 245s _refln.index_h: is_value False provide_value True value ['0', '0', '1'] 245s _refln.index_k: is_value False provide_value True value ['0', '1', '1'] 245s _refln.index_l: is_value False provide_value True value ['3', '1', '1'] 245s Function passed variables 0 0 3 245s Function passed variables 0 1 1 245s Function passed variables 1 1 1 245s Adding _refln.hkl, found pre-existing names: ['_refln.f_meas', '_refln.index_l', '_refln.index_k', '_refln.index_h'] 245s _refln.f_meas: is_value False provide_value False value ['26.557', '33.109', '9.008'] 245s _refln.hkl: is_value False provide_value True value [[0, 0, 3], [0, 1, 1], [1, 1, 1]] 245s Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl']} 245s Set _refln.hkl to derived value [[0, 0, 3], [0, 1, 1], [1, 1, 1]] 245s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table'] 245s Aliases for _refln.form_factor_table: [('_refln.form_factor_table', ['_refln.form_factor_table'])] 245s Executing function for _refln.form_factor_table: 245s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda'] 245s Aliases for _refln.sin_theta_over_lambda: [('_refln.sin_theta_over_lambda', ['_refln.sin_theta_over_lambda', '_refln_sint/lambda', '_refln_sin_theta_over_lambda', '_refln.sint_over_lambda'])] 245s Executing function for _refln.sin_theta_over_lambda: 245s _refln.hkl: is_value False provide_value True value [[0, 0, 3], [0, 1, 1], [1, 1, 1]] 245s Function passed variables array([0, 0, 3]) 245s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda', '_cell.reciprocal_metric_tensor'] 245s Aliases for _cell.reciprocal_metric_tensor: [] 245s Executing function for _cell.reciprocal_metric_tensor: 245s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda', '_cell.reciprocal_metric_tensor', '_cell.reciprocal_vector_a'] 245s Aliases for _cell.reciprocal_vector_a: [] 245s Executing function for _cell.reciprocal_vector_a: 245s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda', '_cell.reciprocal_metric_tensor', '_cell.reciprocal_vector_a', '_cell.vector_b'] 245s Aliases for _cell.vector_b: [] 245s Executing function for _cell.vector_b: 245s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda', '_cell.reciprocal_metric_tensor', '_cell.reciprocal_vector_a', '_cell.vector_b', '_cell.orthogonal_matrix'] 245s Aliases for _cell.orthogonal_matrix: [('_cell.orthogonal_matrix', ['_cell.orthogonal_matrix'])] 245s Executing function for _cell.orthogonal_matrix: 245s _cell.length_a: is_value False provide_value True value '11.520(12)' 245s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 245s Multiply 11.52 and 0.9998942911478927 245s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda', '_cell.reciprocal_metric_tensor', '_cell.reciprocal_vector_a', '_cell.vector_b', '_cell.orthogonal_matrix', '_cell.reciprocal_angle_gamma'] 245s Aliases for _cell.reciprocal_angle_gamma: [('_cell.reciprocal_angle_gamma', ['_cell_reciprocal_angle_gamma', '_cell.reciprocal_angle_gamma'])] 245s Executing function for _cell.reciprocal_angle_gamma: 245s _cell.angle_alpha: is_value False provide_value True value '90.00000' 245s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 245s Multiply 6.123233995736766e-17 and -0.014539825647274367 245s _cell.angle_gamma: is_value False provide_value True value '90.00000' 245s _cell.angle_alpha: is_value False provide_value True value '90.00000' 245s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 245s Multiply 1.0 and 0.9998942911478927 245s Set _cell.reciprocal_angle_gamma to derived value 90.00000000000001 245s Multiply 11.518782234023725 and 1.0 245s _cell.length_a: is_value False provide_value True value '11.520(12)' 245s Multiply -1 and 11.52 245s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 245s Multiply -11.52 and 0.9998942911478927 245s _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 245s Multiply -11.518782234023725 and -1.6081226496766364e-16 245s _cell.length_b: is_value False provide_value True value '11.210(11)' 245s _cell.angle_alpha: is_value False provide_value True value '90.00000' 245s Multiply 11.21 and 1.0 245s _cell.length_a: is_value False provide_value True value '11.520(12)' 245s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 245s Multiply 11.52 and -0.014539825647274367 245s _cell.length_b: is_value False provide_value True value '11.210(11)' 245s _cell.angle_alpha: is_value False provide_value True value '90.00000' 245s Multiply 11.21 and 6.123233995736766e-17 245s _cell.length_c: is_value False provide_value True value '4.920(5)' 245s Set _cell.orthogonal_matrix to derived value [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 245s Multiply [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] and matrix([[0., 1., 0.]]) 245s Set _cell.vector_b to derived value array([0.00000000e+00, 1.12100000e+01, 6.86414531e-16]) 245s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda', '_cell.reciprocal_metric_tensor', '_cell.reciprocal_vector_a', '_cell.vector_c'] 245s Aliases for _cell.vector_c: [('_cell.vector_c', ['_cell.vector_c'])] 245s Executing function for _cell.vector_c: 245s _cell.orthogonal_matrix: is_value False provide_value True value [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 245s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 245s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 245s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and matrix([[0., 0., 1.]]) 245s Set _cell.vector_c to derived value array([0. , 0. , 4.92]) 245s _cell.volume: is_value False provide_value True value '635.3' 245s Set _cell.reciprocal_vector_a to derived value array([0.08681442, 0. , 0. ]) 245s _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] 245s Multiply array([0.08681442, 0. , 0. ]) and array([0.08681442, 0. , 0. ]) 245s _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] 245s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda', '_cell.reciprocal_metric_tensor', '_cell.reciprocal_vector_b'] 245s Aliases for _cell.reciprocal_vector_b: [] 245s Executing function for _cell.reciprocal_vector_b: 245s _cell.vector_c: is_value False provide_value True value [0.0, 0.0, 4.92] 245s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda', '_cell.reciprocal_metric_tensor', '_cell.reciprocal_vector_b', '_cell.vector_a'] 245s Aliases for _cell.vector_a: [] 245s Executing function for _cell.vector_a: 245s _cell.orthogonal_matrix: is_value False provide_value True value [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 245s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 245s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 245s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and matrix([[1., 0., 0.]]) 245s Set _cell.vector_a to derived value array([ 1.15187822e+01, 1.85236146e-15, -1.67498791e-01]) 245s _cell.volume: is_value False provide_value True value '635.3' 245s Set _cell.reciprocal_vector_b to derived value array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) 245s Multiply array([0.08681442, 0. , 0. ]) and array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) 245s _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] 245s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda', '_cell.reciprocal_metric_tensor', '_cell.reciprocal_vector_c'] 245s Aliases for _cell.reciprocal_vector_c: [] 245s Executing function for _cell.reciprocal_vector_c: 245s _cell.vector_a: is_value False provide_value True value [11.518782234023725, 1.8523614607226397e-15, -0.1674987914566007] 245s _cell.vector_b: is_value False provide_value True value [0.0, 11.21, 6.864145309220915e-16] 245s _cell.volume: is_value False provide_value True value '635.3' 245s Set _cell.reciprocal_vector_c to derived value array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) 245s Multiply array([0.08681442, 0. , 0. ]) and array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) 245s _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] 245s _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] 245s Multiply array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) and array([0.08681442, 0. , 0. ]) 245s _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] 245s _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] 245s Multiply array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) and array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) 245s _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] 245s _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] 245s Multiply array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) and array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) 245s _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] 245s _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] 245s Multiply array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) and array([0.08681442, 0. , 0. ]) 245s _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] 245s _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] 245s Multiply array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) and array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) 245s _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] 245s _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] 245s Multiply array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) and array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) 245s Set _cell.reciprocal_metric_tensor to derived value [[0.007536743239528425, -1.245385612512431e-18, 0.0002565844276706741], [-1.245385612512431e-18, 0.007957664602013853, -1.1526132520365735e-18], [0.0002565844276706741, -1.1526132520365735e-18, 0.041319824922958936]] 245s Multiply array([0, 0, 3]) and [[0.007536743239528425, -1.245385612512431e-18, 0.0002565844276706741], [-1.245385612512431e-18, 0.007957664602013853, -1.1526132520365735e-18], [0.0002565844276706741, -1.1526132520365735e-18, 0.041319824922958936]] 245s Multiply array([ 7.69753283e-04, -3.45783976e-18, 1.23959475e-01]) and array([0, 0, 3]) 245s Function passed variables array([0, 1, 1]) 245s _cell.reciprocal_metric_tensor: is_value False provide_value True value [[0.007536743239528425, -1.245385612512431e-18, 0.0002565844276706741], [-1.245385612512431e-18, 0.007957664602013853, -1.1526132520365735e-18], [0.0002565844276706741, -1.1526132520365735e-18, 0.041319824922958936]] 245s Multiply array([0, 1, 1]) and array([[ 7.53674324e-03, -1.24538561e-18, 2.56584428e-04], 245s [-1.24538561e-18, 7.95766460e-03, -1.15261325e-18], 245s [ 2.56584428e-04, -1.15261325e-18, 4.13198249e-02]]) 245s Multiply array([0.00025658, 0.00795766, 0.04131982]) and array([0, 1, 1]) 245s Function passed variables array([1, 1, 1]) 245s _cell.reciprocal_metric_tensor: is_value False provide_value True value [[0.007536743239528425, -1.245385612512431e-18, 0.0002565844276706741], [-1.245385612512431e-18, 0.007957664602013853, -1.1526132520365735e-18], [0.0002565844276706741, -1.1526132520365735e-18, 0.041319824922958936]] 245s Multiply array([1, 1, 1]) and array([[ 7.53674324e-03, -1.24538561e-18, 2.56584428e-04], 245s [-1.24538561e-18, 7.95766460e-03, -1.15261325e-18], 245s [ 2.56584428e-04, -1.15261325e-18, 4.13198249e-02]]) 245s Multiply array([0.00779333, 0.00795766, 0.04157641]) and array([1, 1, 1]) 245s Adding _refln.sin_theta_over_lambda, found pre-existing names: ['_refln.f_meas', '_refln.hkl', '_refln.index_l', '_refln.index_k', '_refln.index_h'] 245s _refln.f_meas: is_value False provide_value False value ['26.557', '33.109', '9.008'] 245s _refln.sin_theta_over_lambda: is_value True provide_value True value [0.30490917676688184, 0.11099266814183358, 0.11971570659257974] 245s Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda']} 245s Set _refln.sin_theta_over_lambda to derived value [0.30490917676688184, 0.11099266814183358, 0.11971570659257974] 245s Function passed variables 0.30490917676688184 245s names in cat = {'_atom_type_scat.Cromer_Mann_b1', '_atom_type.number_in_cell', '_atom_type_scat.Cromer_Mann_b2', '_atom_type_scat.Cromer_Mann_a1', '_atom_type.atomic_number', '_atom_type.analytical_mass_percent', '_atom_type.key', '_atom_type_scat.Cromer_Mann_b3', '_atom_type_scat.versus_stol_list', '_atom_type_scat.length_neutron', '_atom_type_scat.Cromer_Mann_a2', '_atom_type_scat.dispersion_imag_mo', '_atom_type.atomic_mass', '_atom_type_scat.hi_ang_Fox_coeffs', '_atom_type_scat.hi_ang_Fox_c1', '_atom_type_scat.dispersion_imag', '_atom_type_scat.dispersion_source', '_atom_type.element_symbol', '_atom_type_scat.source', '_atom_type_scat.hi_ang_Fox_c3', '_atom_type_scat.dispersion_real_mo', '_atom_type_scat.dispersion_imag_cu', '_atom_type.radius_contact', '_atom_type.display_colour', '_atom_type.radius_bond', '_atom_type_scat.hi_ang_Fox_c2', '_atom_type_scat.dispersion', '_atom_type.oxidation_number', '_atom_type.description', '_atom_type.symbol', '_atom_type_scat.hi_ang_Fox_c0', '_atom_type_scat.dispersion_real', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type_scat.Cromer_Mann_c', '_atom_type.electron_count', '_atom_type_scat.Cromer_Mann_a4', '_atom_type_scat.Cromer_Mann_b4', '_atom_type_scat.dispersion_real_cu', '_atom_type_scat.Cromer_Mann_a3'} 245s names in cat -> ['_atom_type.number_in_cell', '_atom_type.atomic_mass', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type.oxidation_number', '_atom_type.symbol', '_atom_type_scat.dispersion_real'] 245s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 245s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_diffrn_radiation.probe'] 245s Aliases for _diffrn_radiation.probe: [('_diffrn_radiation.probe', ['_diffrn_radiation.probe', '_diffrn_radiation_probe'])] 245s Warning: no way of deriving item _diffrn_radiation.probe, allow_defaults is False 245s Derivation of _diffrn_radiation.probe failed, None returned 245s Warning: no way of deriving item _refln.form_factor_table, allow_defaults is False 245s Derivation of _refln.form_factor_table failed, None returned 245s Warning: no way of deriving item _refln.f_complex, allow_defaults is False 245s Derivation of _refln.f_complex failed, None returned 245s Warning: no way of deriving item _refln.f_calc, allow_defaults is False 245s All recursive calls will set allow_defaults to True 245s Recursion watch: call stack: ['_refln.F_calc'] 245s Aliases for _refln.F_calc: [('_refln.f_calc', ['_refln.F_calc', '_refln_F_calc'])] 245s Executing function for _refln.f_calc: 245s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex'] 245s Aliases for _refln.f_complex: [] 245s Executing function for _refln.f_complex: 245s _refln.hkl: is_value False provide_value True value [[0, 0, 3], [0, 1, 1], [1, 1, 1]] 245s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table'] 245s Aliases for _refln.form_factor_table: [('_refln.form_factor_table', ['_refln.form_factor_table'])] 245s Executing function for _refln.form_factor_table: 245s _refln.sin_theta_over_lambda: is_value True provide_value True value [0.30490917676688184, 0.11099266814183358, 0.11971570659257974] 245s Function passed variables 0.30490917676688184 245s names in cat = {'_atom_type_scat.Cromer_Mann_b1', '_atom_type.number_in_cell', '_atom_type_scat.Cromer_Mann_b2', '_atom_type_scat.Cromer_Mann_a1', '_atom_type.atomic_number', '_atom_type.analytical_mass_percent', '_atom_type.key', '_atom_type_scat.Cromer_Mann_b3', '_atom_type_scat.versus_stol_list', '_atom_type_scat.length_neutron', '_atom_type_scat.Cromer_Mann_a2', '_atom_type_scat.dispersion_imag_mo', '_atom_type.atomic_mass', '_atom_type_scat.hi_ang_Fox_coeffs', '_atom_type_scat.hi_ang_Fox_c1', '_atom_type_scat.dispersion_imag', '_atom_type_scat.dispersion_source', '_atom_type.element_symbol', '_atom_type_scat.source', '_atom_type_scat.hi_ang_Fox_c3', '_atom_type_scat.dispersion_real_mo', '_atom_type_scat.dispersion_imag_cu', '_atom_type.radius_contact', '_atom_type.display_colour', '_atom_type.radius_bond', '_atom_type_scat.hi_ang_Fox_c2', '_atom_type_scat.dispersion', '_atom_type.oxidation_number', '_atom_type.description', '_atom_type.symbol', '_atom_type_scat.hi_ang_Fox_c0', '_atom_type_scat.dispersion_real', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type_scat.Cromer_Mann_c', '_atom_type.electron_count', '_atom_type_scat.Cromer_Mann_a4', '_atom_type_scat.Cromer_Mann_b4', '_atom_type_scat.dispersion_real_cu', '_atom_type_scat.Cromer_Mann_a3'} 245s names in cat -> ['_atom_type.number_in_cell', '_atom_type.atomic_mass', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type.oxidation_number', '_atom_type.symbol', '_atom_type_scat.dispersion_real'] 245s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 245s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_diffrn_radiation.probe'] 245s Aliases for _diffrn_radiation.probe: [('_diffrn_radiation.probe', ['_diffrn_radiation.probe', '_diffrn_radiation_probe'])] 245s Set _diffrn_radiation.probe to derived value 'x-ray' 245s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_atom_type_scat.cromer_mann_coeffs'] 245s Aliases for _atom_type_scat.cromer_mann_coeffs: [] 245s Executing function for _atom_type_scat.cromer_mann_coeffs: 245s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.cromer_mann_c'] 245s Aliases for _atom_type_scat.cromer_mann_c: [] 245s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 245s Indexed on _atom_type.symbol to get [0.2508, 0.2156, 0.003038] for ['o', 'c', 'h'] 245s Adding _atom_type_scat.cromer_mann_c, found pre-existing names: ['_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.dispersion_real', '_atom_type_scat.symbol'] 245s _atom_type_scat.dispersion_imag: is_value False provide_value False value ['.032', '.009', '0'] 245s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 245s Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda']} 245s Set _atom_type_scat.cromer_mann_c to derived value [0.2508, 0.2156, 0.003038] 245s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.cromer_mann_a1'] 245s Aliases for _atom_type_scat.cromer_mann_a1: [] 245s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 245s Indexed on _atom_type.symbol to get [3.0485, 2.31, 0.493002] for ['o', 'c', 'h'] 245s Adding _atom_type_scat.cromer_mann_a1, found pre-existing names: ['_atom_type_scat.dispersion_imag', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.source', '_atom_type_scat.dispersion_real', '_atom_type_scat.symbol'] 245s _atom_type_scat.dispersion_imag: is_value False provide_value False value ['.032', '.009', '0'] 245s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 245s Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda']} 245s Set _atom_type_scat.cromer_mann_a1 to derived value [3.0485, 2.31, 0.493002] 245s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.cromer_mann_b1'] 245s Aliases for _atom_type_scat.cromer_mann_b1: [] 245s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 245s Indexed on _atom_type.symbol to get [13.2771, 20.8439, 10.5109] for ['o', 'c', 'h'] 245s Adding _atom_type_scat.cromer_mann_b1, found pre-existing names: ['_atom_type_scat.dispersion_imag', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.source', '_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.symbol'] 245s _atom_type_scat.dispersion_imag: is_value False provide_value False value ['.032', '.009', '0'] 245s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 245s Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda']} 245s Set _atom_type_scat.cromer_mann_b1 to derived value [13.2771, 20.8439, 10.5109] 245s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.cromer_mann_a2'] 245s Aliases for _atom_type_scat.cromer_mann_a2: [] 245s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 245s Indexed on _atom_type.symbol to get [2.2868, 1.02, 0.322912] for ['o', 'c', 'h'] 245s Adding _atom_type_scat.cromer_mann_a2, found pre-existing names: ['_atom_type_scat.dispersion_imag', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.source', '_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.symbol'] 245s _atom_type_scat.dispersion_imag: is_value False provide_value False value ['.032', '.009', '0'] 245s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 245s Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda']} 245s Set _atom_type_scat.cromer_mann_a2 to derived value [2.2868, 1.02, 0.322912] 245s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.cromer_mann_b2'] 245s Aliases for _atom_type_scat.cromer_mann_b2: [] 245s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 245s Indexed on _atom_type.symbol to get [5.7011, 10.2075, 26.1257] for ['o', 'c', 'h'] 245s Adding _atom_type_scat.cromer_mann_b2, found pre-existing names: ['_atom_type_scat.dispersion_imag', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.symbol'] 245s _atom_type_scat.dispersion_imag: is_value False provide_value False value ['.032', '.009', '0'] 245s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 245s Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda']} 245s Set _atom_type_scat.cromer_mann_b2 to derived value [5.7011, 10.2075, 26.1257] 245s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.cromer_mann_a3'] 245s Aliases for _atom_type_scat.cromer_mann_a3: [] 245s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 245s Indexed on _atom_type.symbol to get [1.5463, 1.5886, 0.140191] for ['o', 'c', 'h'] 245s Adding _atom_type_scat.cromer_mann_a3, found pre-existing names: ['_atom_type_scat.cromer_mann_b2', '_atom_type_scat.dispersion_imag', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.symbol'] 245s _atom_type_scat.cromer_mann_b2: is_value True provide_value False value [5.7011, 10.2075, 26.1257] 245s Turning [5.7011, 10.2075, 26.1257] into string 245s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 245s Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda']} 245s Set _atom_type_scat.cromer_mann_a3 to derived value [1.5463, 1.5886, 0.140191] 245s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.cromer_mann_b3'] 245s Aliases for _atom_type_scat.cromer_mann_b3: [] 245s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 245s Indexed on _atom_type.symbol to get [0.3239, 0.5687, 3.14236] for ['o', 'c', 'h'] 245s Adding _atom_type_scat.cromer_mann_b3, found pre-existing names: ['_atom_type_scat.cromer_mann_b2', '_atom_type_scat.dispersion_imag', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.symbol'] 245s _atom_type_scat.cromer_mann_b2: is_value True provide_value False value [5.7011, 10.2075, 26.1257] 245s Turning [5.7011, 10.2075, 26.1257] into string 245s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 245s Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda']} 245s Set _atom_type_scat.cromer_mann_b3 to derived value [0.3239, 0.5687, 3.14236] 245s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.cromer_mann_a4'] 245s Aliases for _atom_type_scat.cromer_mann_a4: [] 245s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 245s Indexed on _atom_type.symbol to get [0.867, 0.865, 0.04081] for ['o', 'c', 'h'] 245s Adding _atom_type_scat.cromer_mann_a4, found pre-existing names: ['_atom_type_scat.cromer_mann_b2', '_atom_type_scat.dispersion_imag', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.symbol'] 245s _atom_type_scat.cromer_mann_b2: is_value True provide_value False value [5.7011, 10.2075, 26.1257] 245s Turning [5.7011, 10.2075, 26.1257] into string 245s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 245s Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda']} 245s Set _atom_type_scat.cromer_mann_a4 to derived value [0.867, 0.865, 0.04081] 245s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.cromer_mann_b4'] 245s Aliases for _atom_type_scat.cromer_mann_b4: [] 245s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 245s Indexed on _atom_type.symbol to get [32.9089, 51.6512, 57.7997] for ['o', 'c', 'h'] 245s Adding _atom_type_scat.cromer_mann_b4, found pre-existing names: ['_atom_type_scat.cromer_mann_b2', '_atom_type_scat.dispersion_imag', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_a4'] 245s _atom_type_scat.cromer_mann_b2: is_value True provide_value False value [5.7011, 10.2075, 26.1257] 245s Turning [5.7011, 10.2075, 26.1257] into string 245s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 245s Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda']} 245s Set _atom_type_scat.cromer_mann_b4 to derived value [32.9089, 51.6512, 57.7997] 245s Function passed variables 0.2508 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.867 32.9089 245s Function passed variables 0.2156 2.31 20.8439 1.02 10.2075 1.5886 0.5687 0.865 51.6512 245s Function passed variables 0.003038 0.493002 10.5109 0.322912 26.1257 0.140191 3.14236 0.04081 57.7997 245s Adding _atom_type_scat.cromer_mann_coeffs, found pre-existing names: ['_atom_type_scat.cromer_mann_b2', '_atom_type_scat.dispersion_imag', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_a4'] 245s _atom_type_scat.cromer_mann_b2: is_value True provide_value False value [5.7011, 10.2075, 26.1257] 245s Turning [5.7011, 10.2075, 26.1257] into string 245s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 245s Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda']} 245s Set _atom_type_scat.cromer_mann_coeffs to derived value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 245s Multiply -1 and 13.2771 245s Multiply -13.2771 and 0.30490917676688184 245s Multiply -4.048309630851567 and 0.30490917676688184 245s Multiply 3.0485 and 0.29101898981592705 245s Multiply -1 and 5.7011 245s Multiply -5.7011 and 0.30490917676688184 245s Multiply -1.7383177076656702 and 0.30490917676688184 245s Multiply 2.2868 and 0.588587887901539 245s Multiply -1 and 0.3239 245s Multiply -0.3239 and 0.30490917676688184 245s Multiply -0.09876008235479304 and 0.30490917676688184 245s Multiply 1.5463 and 0.9703360197013864 245s Multiply -1 and 32.9089 245s Multiply -32.9089 and 0.30490917676688184 245s Multiply -10.034225607303638 and 0.30490917676688184 245s Multiply 0.867 and 0.04690985632547541 245s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 245s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 245s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 245s Multiply -1 and 20.8439 245s Multiply -20.8439 and 0.30490917676688184 245s Multiply -6.355496389611209 and 0.30490917676688184 245s Multiply 2.31 and 0.1440133648720739 245s Multiply -1 and 10.2075 245s Multiply -10.2075 and 0.30490917676688184 245s Multiply -3.112360421847946 and 0.30490917676688184 245s Multiply 1.02 and 0.3871328922666993 245s Multiply -1 and 0.5687 245s Multiply -0.5687 and 0.30490917676688184 245s Multiply -0.1734018488273257 and 0.30490917676688184 245s Multiply 1.5886 and 0.9485015883890924 245s Multiply -1 and 51.6512 245s Multiply -51.6512 and 0.30490917676688184 245s Multiply -15.748924871021568 and 0.30490917676688184 245s Multiply 0.865 and 0.00821337203135163 245s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 245s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 245s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 245s Multiply -1 and 10.5109 245s Multiply -10.5109 and 0.30490917676688184 245s Multiply -3.2048698660790182 and 0.30490917676688184 245s Multiply 0.493002 and 0.3763656132000125 245s Multiply -1 and 26.1257 245s Multiply -26.1257 and 0.30490917676688184 245s Multiply -7.965965679458525 and 0.30490917676688184 245s Multiply 0.322912 and 0.0881340756126474 245s Multiply -1 and 3.14236 245s Multiply -3.14236 and 0.30490917676688184 245s Multiply -0.9581344007051789 and 0.30490917676688184 245s Multiply 0.140191 and 0.7466610304373589 245s Multiply -1 and 57.7997 245s Multiply -57.7997 and 0.30490917676688184 245s Multiply -17.62365894437274 and 0.30490917676688184 245s Multiply 0.04081 and 0.004637335421289795 245s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 245s Function passed variables 0.11099266814183358 245s names in cat = {'_atom_type_scat.Cromer_Mann_b1', '_atom_type.number_in_cell', '_atom_type_scat.Cromer_Mann_b2', '_atom_type_scat.Cromer_Mann_a1', '_atom_type.atomic_number', '_atom_type.analytical_mass_percent', '_atom_type.key', '_atom_type_scat.Cromer_Mann_b3', '_atom_type_scat.versus_stol_list', '_atom_type_scat.length_neutron', '_atom_type_scat.Cromer_Mann_a2', '_atom_type_scat.dispersion_imag_mo', '_atom_type.atomic_mass', '_atom_type_scat.hi_ang_Fox_coeffs', '_atom_type_scat.hi_ang_Fox_c1', '_atom_type_scat.dispersion_imag', '_atom_type_scat.dispersion_source', '_atom_type.element_symbol', '_atom_type_scat.source', '_atom_type_scat.hi_ang_Fox_c3', '_atom_type_scat.dispersion_real_mo', '_atom_type_scat.dispersion_imag_cu', '_atom_type.radius_contact', '_atom_type.display_colour', '_atom_type.radius_bond', '_atom_type_scat.hi_ang_Fox_c2', '_atom_type_scat.dispersion', '_atom_type.oxidation_number', '_atom_type.description', '_atom_type.symbol', '_atom_type_scat.hi_ang_Fox_c0', '_atom_type_scat.dispersion_real', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type_scat.Cromer_Mann_c', '_atom_type.electron_count', '_atom_type_scat.Cromer_Mann_a4', '_atom_type_scat.Cromer_Mann_b4', '_atom_type_scat.dispersion_real_cu', '_atom_type_scat.Cromer_Mann_a3'} 245s names in cat -> ['_atom_type_scat.Cromer_Mann_b1', '_atom_type.number_in_cell', '_atom_type_scat.Cromer_Mann_b2', '_atom_type_scat.Cromer_Mann_a1', '_atom_type_scat.Cromer_Mann_b3', '_atom_type_scat.Cromer_Mann_a2', '_atom_type.atomic_mass', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type.oxidation_number', '_atom_type.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type_scat.Cromer_Mann_c', '_atom_type_scat.Cromer_Mann_a4', '_atom_type_scat.Cromer_Mann_b4', '_atom_type_scat.Cromer_Mann_a3'] 245s _atom_type_scat.Cromer_Mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 245s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 245s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 245s Multiply -1 and 13.2771 245s Multiply -13.2771 and 0.11099266814183358 245s Multiply -1.4736607541859386 and 0.11099266814183358 245s Multiply 3.0485 and 0.8491108472655889 245s Multiply -1 and 5.7011 245s Multiply -5.7011 and 0.11099266814183358 245s Multiply -0.6327803003434074 and 0.11099266814183358 245s Multiply 2.2868 and 0.9321756896230838 245s Multiply -1 and 0.3239 245s Multiply -0.3239 and 0.11099266814183358 245s Multiply -0.035950525211139894 and 0.11099266814183358 245s Multiply 1.5463 and 0.9960177057338953 245s Multiply -1 and 32.9089 245s Multiply -32.9089 and 0.11099266814183358 245s Multiply -3.6526466166127873 and 0.11099266814183358 245s Multiply 0.867 and 0.6666987436723893 245s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 245s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 245s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 245s Multiply -1 and 20.8439 245s Multiply -20.8439 and 0.11099266814183358 245s Multiply -2.313520075481565 and 0.11099266814183358 245s Multiply 2.31 and 0.7735354603668174 245s Multiply -1 and 10.2075 245s Multiply -10.2075 and 0.11099266814183358 245s Multiply -1.1329576600577662 and 0.11099266814183358 245s Multiply 1.02 and 0.8818352837078964 245s Multiply -1 and 0.5687 245s Multiply -0.5687 and 0.11099266814183358 245s Multiply -0.06312153037226076 and 0.11099266814183358 245s Multiply 1.5886 and 0.9930184579202513 245s Multiply -1 and 51.6512 245s Multiply -51.6512 and 0.11099266814183358 245s Multiply -5.732904500727475 and 0.11099266814183358 245s Multiply 0.865 and 0.5292415332474727 245s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 245s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 245s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 245s Multiply -1 and 10.5109 245s Multiply -10.5109 and 0.11099266814183358 245s Multiply -1.1666328355719984 and 0.11099266814183358 245s Multiply 0.493002 and 0.8785454022227172 245s Multiply -1 and 26.1257 245s Multiply -26.1257 and 0.11099266814183358 245s Multiply -2.8997611500731013 and 0.11099266814183358 245s Multiply 0.322912 and 0.7248052890535747 245s Multiply -1 and 3.14236 245s Multiply -3.14236 and 0.11099266814183358 245s Multiply -0.34877892066217214 and 0.11099266814183358 245s Multiply 0.140191 and 0.9620278265607721 245s Multiply -1 and 57.7997 245s Multiply -57.7997 and 0.11099266814183358 245s Multiply -6.4153429207975385 and 0.11099266814183358 245s Multiply 0.04081 and 0.49063440175116674 245s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 245s Function passed variables 0.11971570659257974 245s names in cat = {'_atom_type_scat.Cromer_Mann_b1', '_atom_type.number_in_cell', '_atom_type_scat.Cromer_Mann_b2', '_atom_type_scat.Cromer_Mann_a1', '_atom_type.atomic_number', '_atom_type.analytical_mass_percent', '_atom_type.key', '_atom_type_scat.Cromer_Mann_b3', '_atom_type_scat.versus_stol_list', '_atom_type_scat.length_neutron', '_atom_type_scat.Cromer_Mann_a2', '_atom_type_scat.dispersion_imag_mo', '_atom_type.atomic_mass', '_atom_type_scat.hi_ang_Fox_coeffs', '_atom_type_scat.hi_ang_Fox_c1', '_atom_type_scat.dispersion_imag', '_atom_type_scat.dispersion_source', '_atom_type.element_symbol', '_atom_type_scat.source', '_atom_type_scat.hi_ang_Fox_c3', '_atom_type_scat.dispersion_real_mo', '_atom_type_scat.dispersion_imag_cu', '_atom_type.radius_contact', '_atom_type.display_colour', '_atom_type.radius_bond', '_atom_type_scat.hi_ang_Fox_c2', '_atom_type_scat.dispersion', '_atom_type.oxidation_number', '_atom_type.description', '_atom_type.symbol', '_atom_type_scat.hi_ang_Fox_c0', '_atom_type_scat.dispersion_real', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type_scat.Cromer_Mann_c', '_atom_type.electron_count', '_atom_type_scat.Cromer_Mann_a4', '_atom_type_scat.Cromer_Mann_b4', '_atom_type_scat.dispersion_real_cu', '_atom_type_scat.Cromer_Mann_a3'} 245s names in cat -> ['_atom_type_scat.Cromer_Mann_b1', '_atom_type.number_in_cell', '_atom_type_scat.Cromer_Mann_b2', '_atom_type_scat.Cromer_Mann_a1', '_atom_type_scat.Cromer_Mann_b3', '_atom_type_scat.Cromer_Mann_a2', '_atom_type.atomic_mass', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type.oxidation_number', '_atom_type.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type_scat.Cromer_Mann_c', '_atom_type_scat.Cromer_Mann_a4', '_atom_type_scat.Cromer_Mann_b4', '_atom_type_scat.Cromer_Mann_a3'] 245s _atom_type_scat.Cromer_Mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 245s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 245s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 245s Multiply -1 and 13.2771 245s Multiply -13.2771 and 0.11971570659257974 245s Multiply -1.5894774080003407 and 0.11971570659257974 245s Multiply 3.0485 and 0.8267231443789187 245s Multiply -1 and 5.7011 245s Multiply -5.7011 and 0.11971570659257974 245s Multiply -0.6825112148549564 and 0.11971570659257974 245s Multiply 2.2868 and 0.9215416430914565 245s Multiply -1 and 0.3239 245s Multiply -0.3239 and 0.11971570659257974 245s Multiply -0.03877591736533658 and 0.11971570659257974 245s Multiply 1.5463 and 0.9953686714839597 245s Multiply -1 and 32.9089 245s Multiply -32.9089 and 0.11971570659257974 245s Multiply -3.9397122166845477 and 0.11971570659257974 245s Multiply 0.867 and 0.6239747152965281 245s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 245s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 245s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 245s Multiply -1 and 20.8439 245s Multiply -20.8439 and 0.11971570659257974 245s Multiply -2.495342216645073 and 0.11971570659257974 245s Multiply 2.31 and 0.7417584286682923 245s Multiply -1 and 10.2075 245s Multiply -10.2075 and 0.11971570659257974 245s Multiply -1.2219980750437576 and 0.11971570659257974 245s Multiply 1.02 and 0.8639050923674326 245s Multiply -1 and 0.5687 245s Multiply -0.5687 and 0.11971570659257974 245s Multiply -0.0680823223392001 and 0.11971570659257974 245s Multiply 1.5886 and 0.9918826021322389 245s Multiply -1 and 51.6512 245s Multiply -51.6512 and 0.11971570659257974 245s Multiply -6.183459904354655 and 0.11971570659257974 245s Multiply 0.865 and 0.4769911834315142 245s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 245s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 245s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 245s Multiply -1 and 10.5109 245s Multiply -10.5109 and 0.11971570659257974 245s Multiply -1.2583198204239463 and 0.11971570659257974 245s Multiply 0.493002 and 0.8601567435315477 245s Multiply -1 and 26.1257 245s Multiply -26.1257 and 0.11971570659257974 245s Multiply -3.1276566357257605 and 0.11971570659257974 245s Multiply 0.322912 and 0.6876814038335244 245s Multiply -1 and 3.14236 245s Multiply -3.14236 and 0.11971570659257974 245s Multiply -0.37618984776825887 and 0.11971570659257974 245s Multiply 0.140191 and 0.9559632257698577 245s Multiply -1 and 57.7997 245s Multiply -57.7997 and 0.11971570659257974 245s Multiply -6.919531926339132 and 0.11971570659257974 245s Multiply 0.04081 and 0.43675772011205416 245s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 245s Adding _refln.form_factor_table, found pre-existing names: ['_refln.sin_theta_over_lambda', '_refln.f_meas', '_refln.hkl', '_refln.index_l', '_refln.index_k', '_refln.index_h'] 245s _refln.sin_theta_over_lambda: is_value True provide_value False value [0.30490917676688184, 0.11099266814183358, 0.11971570659257974] 245s Turning [0.30490917676688184, 0.11099266814183358, 0.11971570659257974] into string 245s _refln.form_factor_table: is_value False provide_value True value [['o', 'c', 'h'], ['o', 'c', 'h'], ['o', 'c', 'h']] 245s Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table']} 245s Set _refln.form_factor_table to derived value [{'o': np.float64(4.025055605205535), 'c': np.float64(2.457040613088555), 'h': np.float64(0.3219109568396504)}, {'o': np.float64(7.089183774059499), 'c': np.float64(4.937241951340578), 'h': np.float64(0.8251013988543182)}, {'o': np.float64(6.958571589938414), 'c': np.float64(4.798547239854071), 'h': np.float64(0.8009990954909061)}] 245s Function passed variables array([0, 0, 3]) {'o': np.float64(4.025055605205535), 'c': np.float64(2.457040613088555), 'h': np.float64(0.3219109568396504)} 245s names in cat = {'_atom_site.fract_z_su', '_atom_site.Cartn_y_su', '_atom_site.disorder_assembly', '_atom_site_aniso.B_23_su', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_y', '_atom_site_aniso.U_11_su', '_atom_site.label_component_2', '_atom_site_aniso.B_22', '_atom_site.calc_flag', '_atom_site_aniso.B_13_su', '_atom_site.label_component_6', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_12', '_atom_site_aniso.B_11_su', '_atom_site.Cartn_x_su', '_atom_site.refinement_flags_occupancy', '_atom_site.restraints', '_atom_site_aniso.U_11', '_atom_site.Cartn_z', '_atom_site_aniso.U_12_su', '_atom_site.adp_type', '_atom_site.Cartn_x', '_atom_site_aniso.B_22_su', '_atom_site.occupancy', '_atom_site_aniso.B_13', '_atom_site.Cartn_y', '_atom_site.label_component_1', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_12', '_atom_site_aniso.U_13_su', '_atom_site.label_component_4', '_atom_site.disorder_group', '_atom_site.U_iso_or_equiv', '_atom_site.type_symbol', '_atom_site.calc_attached_atom', '_atom_site.label', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags', '_atom_site.constraints', '_atom_site.chemical_conn_number', '_atom_site.occupancy_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_23', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_23', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.matrix_B', '_atom_site.fract_x', '_atom_site.fract_x_su', '_atom_site_aniso.ratio', '_atom_site.site_symmetry_order', '_atom_site.B_iso_or_equiv', '_atom_site.fract_xyz', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_11', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_13', '_atom_site.tensor_beta', '_atom_site.label_component_3', '_atom_site_aniso.B_33', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.B_12_su', '_atom_site.fract_z', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_0', '_atom_site_aniso.U_22_su', '_atom_site.label_component_5', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Cartn_z_su', '_atom_site.refinement_flags_posn', '_atom_site.attached_hydrogens', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22', '_atom_site.description', '_atom_site.fract_y_su'} 245s names in cat -> ['_atom_site.fract_y', '_atom_site_aniso.U_11', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site_aniso.U_12', '_atom_site.U_iso_or_equiv', '_atom_site.label', '_atom_site_aniso.U_23', '_atom_site.fract_x', '_atom_site_aniso.U_13', '_atom_site.fract_z', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22'] 245s _atom_site.fract_y: is_value False provide_value True value ['.6374(5)', '.5162(5)', '.5707(5)', '.6930(8)', '.6704(8)', '.7488(8)', '.8529(8)', '.8778(9)', '.7975(8)', '.6092(7)'] 245s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity'] 245s Aliases for _atom_site.site_symmetry_multiplicity: [('_atom_site.site_symmetry_multiplicity', ['_atom_site.site_symmetry_multiplicity', '_atom_site_site_symmetry_multiplicity', '_atom_site_symmetry_multiplicity', '_atom_site.symmetry_multiplicity'])] 245s Executing function for _atom_site.site_symmetry_multiplicity: 245s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_xyz'] 245s Aliases for _atom_site.fract_xyz: [('_atom_site.fract_xyz', ['_atom_site.fract_xyz'])] 245s Executing function for _atom_site.fract_xyz: 245s _atom_site.fract_x: is_value False provide_value True value ['.5505(5)', '.4009(5)', '.2501(5)', '.4170(7)', '.3145(7)', '.2789(8)', '.3417(9)', '.4445(9)', '.4797(8)', '.4549(7)'] 245s _atom_site.fract_y: is_value False provide_value True value ['.6374(5)', '.5162(5)', '.5707(5)', '.6930(8)', '.6704(8)', '.7488(8)', '.8529(8)', '.8778(9)', '.7975(8)', '.6092(7)'] 245s _atom_site.fract_z: is_value False provide_value True value ['.1605(11)', '.2290(11)', '.6014(13)', '.4954(15)', '.6425(16)', '.8378(17)', '.8859(18)', '.7425(18)', '.5487(17)', '.2873(16)'] 245s Function passed variables 0.5505 0.6374 0.1605 245s Function passed variables 0.4009 0.5162 0.229 245s Function passed variables 0.2501 0.5707 0.6014 245s Function passed variables 0.417 0.693 0.4954 245s Function passed variables 0.3145 0.6704 0.6425 245s Function passed variables 0.2789 0.7488 0.8378 245s Function passed variables 0.3417 0.8529 0.8859 245s Function passed variables 0.4445 0.8778 0.7425 245s Function passed variables 0.4797 0.7975 0.5487 245s Function passed variables 0.4549 0.6092 0.2873 245s Adding _atom_site.fract_xyz, found pre-existing names: ['_atom_site.occupancy', '_atom_site.fract_z', '_atom_site.fract_y', '_atom_site.label', '_atom_site.fract_x', '_atom_site.adp_type', '_atom_site.u_iso_or_equiv'] 245s _atom_site.occupancy: is_value False provide_value False value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 245s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 245s Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table']} 245s Set _atom_site.fract_xyz to derived value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 245s Function passed variables [0.5505, 0.6374, 0.1605] 245s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 245s names in cat -> ['_space_group_symop.operation_xyz'] 245s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.operation_xyz'] 245s Set _space_group_symop.operation_xyz to derived value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 245s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.r'] 245s Aliases for _space_group_symop.r: [] 245s Executing function for _space_group_symop.r: 245s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.r', '_space_group_symop.seitz_matrix'] 245s Aliases for _space_group_symop.seitz_matrix: [] 245s Executing function for _space_group_symop.seitz_matrix: 245s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.r', '_space_group_symop.seitz_matrix', '_space_group_symop.operation_xyz'] 245s Set _space_group_symop.operation_xyz to derived value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 245s Function passed variables '+x,+y,+z' 245s Multiply 1 and 1 245s Multiply 1 and 1 245s Multiply 1 and 1 245s Function passed variables '1/2-x,1/2+y,-z' 245s Multiply 1 and 1 245s Multiply -1 and 1 245s Multiply 1 and 1 245s Multiply 1 and 1 245s Multiply -1 and 1 245s Function passed variables '-x,-y,-z' 245s Multiply -1 and 1 245s Multiply -1 and 1 245s Multiply -1 and 1 245s Function passed variables '1/2+x,1/2-y,+z' 245s Multiply 1 and 1 245s Multiply 1 and 1 245s Multiply 1 and 1 245s Multiply -1 and 1 245s Multiply 1 and 1 245s Adding _space_group_symop.seitz_matrix, found pre-existing names: [] 245s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 245s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 245s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 245s Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table'], 9: ['_space_group_symop.seitz_matrix']} 245s Set _space_group_symop.seitz_matrix to derived value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 245s Function passed variables [[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]] 245s Function passed variables [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]] 245s Function passed variables [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]] 245s Function passed variables [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]] 245s Adding _space_group_symop.r, found pre-existing names: ['_space_group_symop.seitz_matrix'] 245s _space_group_symop.seitz_matrix: is_value False provide_value False value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 245s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table'], 9: ['_space_group_symop.seitz_matrix', '_space_group_symop.r']} 245s Set _space_group_symop.r to derived value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s Multiply [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] and [0.5505, 0.6374, 0.1605] 245s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.t'] 245s Aliases for _space_group_symop.t: [] 245s Executing function for _space_group_symop.t: 245s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 245s Function passed variables array([[1., 0., 0., 0.], 245s [0., 1., 0., 0.], 245s [0., 0., 1., 0.], 245s [0., 0., 0., 1.]]) 245s Function passed variables array([[-1. , 0. , 0. , 0.5], 245s [ 0. , 1. , 0. , 0.5], 245s [ 0. , 0. , -1. , 0. ], 245s [ 0. , 0. , 0. , 1. ]]) 245s Function passed variables array([[-1., 0., 0., 0.], 245s [ 0., -1., 0., 0.], 245s [ 0., 0., -1., 0.], 245s [ 0., 0., 0., 1.]]) 245s Function passed variables array([[ 1. , 0. , 0. , 0.5], 245s [ 0. , -1. , 0. , 0.5], 245s [ 0. , 0. , 1. , 0. ], 245s [ 0. , 0. , 0. , 1. ]]) 245s Adding _space_group_symop.t, found pre-existing names: ['_space_group_symop.r', '_space_group_symop.seitz_matrix'] 245s _space_group_symop.r: is_value False provide_value False value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 245s Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table'], 9: ['_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t']} 245s Set _space_group_symop.t to derived value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 245s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s Multiply array([[-1., 0., 0.], 245s [ 0., 1., 0.], 245s [ 0., 0., -1.]]) and [0.5505, 0.6374, 0.1605] 245s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 245s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s Multiply array([[-1., 0., 0.], 245s [ 0., -1., 0.], 245s [ 0., 0., -1.]]) and [0.5505, 0.6374, 0.1605] 245s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 245s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s Multiply array([[ 1., 0., 0.], 245s [ 0., -1., 0.], 245s [ 0., 0., 1.]]) and [0.5505, 0.6374, 0.1605] 245s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 245s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group.multiplicity'] 245s Aliases for _space_group.multiplicity: [] 245s Executing function for _space_group.multiplicity: 245s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 245s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 245s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 245s Set _space_group.multiplicity to derived value 4 245s Function passed variables [0.4009, 0.5162, 0.229] 245s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 245s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 245s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 245s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s Multiply array([[1., 0., 0.], 245s [0., 1., 0.], 245s [0., 0., 1.]]) and [0.4009, 0.5162, 0.229] 245s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 245s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s Multiply array([[-1., 0., 0.], 245s [ 0., 1., 0.], 245s [ 0., 0., -1.]]) and [0.4009, 0.5162, 0.229] 245s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 245s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s Multiply array([[-1., 0., 0.], 245s [ 0., -1., 0.], 245s [ 0., 0., -1.]]) and [0.4009, 0.5162, 0.229] 245s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 245s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s Multiply array([[ 1., 0., 0.], 245s [ 0., -1., 0.], 245s [ 0., 0., 1.]]) and [0.4009, 0.5162, 0.229] 245s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 245s _space_group.multiplicity: is_value True provide_value True value 4 245s Function passed variables [0.2501, 0.5707, 0.6014] 245s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 245s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 245s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 245s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s Multiply array([[1., 0., 0.], 245s [0., 1., 0.], 245s [0., 0., 1.]]) and [0.2501, 0.5707, 0.6014] 245s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 245s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s Multiply array([[-1., 0., 0.], 245s [ 0., 1., 0.], 245s [ 0., 0., -1.]]) and [0.2501, 0.5707, 0.6014] 245s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 245s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s Multiply array([[-1., 0., 0.], 245s [ 0., -1., 0.], 245s [ 0., 0., -1.]]) and [0.2501, 0.5707, 0.6014] 245s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 245s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s Multiply array([[ 1., 0., 0.], 245s [ 0., -1., 0.], 245s [ 0., 0., 1.]]) and [0.2501, 0.5707, 0.6014] 245s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 245s _space_group.multiplicity: is_value True provide_value True value 4 245s Function passed variables [0.417, 0.693, 0.4954] 245s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 245s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 245s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 245s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s Multiply array([[1., 0., 0.], 245s [0., 1., 0.], 245s [0., 0., 1.]]) and [0.417, 0.693, 0.4954] 245s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 245s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s Multiply array([[-1., 0., 0.], 245s [ 0., 1., 0.], 245s [ 0., 0., -1.]]) and [0.417, 0.693, 0.4954] 245s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 245s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s Multiply array([[-1., 0., 0.], 245s [ 0., -1., 0.], 245s [ 0., 0., -1.]]) and [0.417, 0.693, 0.4954] 245s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 245s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s Multiply array([[ 1., 0., 0.], 245s [ 0., -1., 0.], 245s [ 0., 0., 1.]]) and [0.417, 0.693, 0.4954] 245s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 245s _space_group.multiplicity: is_value True provide_value True value 4 245s Function passed variables [0.3145, 0.6704, 0.6425] 245s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 245s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 245s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 245s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s Multiply array([[1., 0., 0.], 245s [0., 1., 0.], 245s [0., 0., 1.]]) and [0.3145, 0.6704, 0.6425] 245s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 245s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s Multiply array([[-1., 0., 0.], 245s [ 0., 1., 0.], 245s [ 0., 0., -1.]]) and [0.3145, 0.6704, 0.6425] 245s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 245s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s Multiply array([[-1., 0., 0.], 245s [ 0., -1., 0.], 245s [ 0., 0., -1.]]) and [0.3145, 0.6704, 0.6425] 245s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 245s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s Multiply array([[ 1., 0., 0.], 245s [ 0., -1., 0.], 245s [ 0., 0., 1.]]) and [0.3145, 0.6704, 0.6425] 245s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 245s _space_group.multiplicity: is_value True provide_value True value 4 245s Function passed variables [0.2789, 0.7488, 0.8378] 245s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 245s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 245s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 245s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s Multiply array([[1., 0., 0.], 245s [0., 1., 0.], 245s [0., 0., 1.]]) and [0.2789, 0.7488, 0.8378] 245s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 245s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s Multiply array([[-1., 0., 0.], 245s [ 0., 1., 0.], 245s [ 0., 0., -1.]]) and [0.2789, 0.7488, 0.8378] 245s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 245s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s Multiply array([[-1., 0., 0.], 245s [ 0., -1., 0.], 245s [ 0., 0., -1.]]) and [0.2789, 0.7488, 0.8378] 245s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 245s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s Multiply array([[ 1., 0., 0.], 245s [ 0., -1., 0.], 245s [ 0., 0., 1.]]) and [0.2789, 0.7488, 0.8378] 245s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 245s _space_group.multiplicity: is_value True provide_value True value 4 245s Function passed variables [0.3417, 0.8529, 0.8859] 245s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 245s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 245s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 245s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s Multiply array([[1., 0., 0.], 245s [0., 1., 0.], 245s [0., 0., 1.]]) and [0.3417, 0.8529, 0.8859] 245s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 245s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s Multiply array([[-1., 0., 0.], 245s [ 0., 1., 0.], 245s [ 0., 0., -1.]]) and [0.3417, 0.8529, 0.8859] 245s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 245s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s Multiply array([[-1., 0., 0.], 245s [ 0., -1., 0.], 245s [ 0., 0., -1.]]) and [0.3417, 0.8529, 0.8859] 245s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 245s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s Multiply array([[ 1., 0., 0.], 245s [ 0., -1., 0.], 245s [ 0., 0., 1.]]) and [0.3417, 0.8529, 0.8859] 245s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 245s _space_group.multiplicity: is_value True provide_value True value 4 245s Function passed variables [0.4445, 0.8778, 0.7425] 245s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 245s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 245s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 245s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s Multiply array([[1., 0., 0.], 245s [0., 1., 0.], 245s [0., 0., 1.]]) and [0.4445, 0.8778, 0.7425] 245s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 245s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s Multiply array([[-1., 0., 0.], 245s [ 0., 1., 0.], 245s [ 0., 0., -1.]]) and [0.4445, 0.8778, 0.7425] 245s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 245s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s Multiply array([[-1., 0., 0.], 245s [ 0., -1., 0.], 245s [ 0., 0., -1.]]) and [0.4445, 0.8778, 0.7425] 245s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 245s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s Multiply array([[ 1., 0., 0.], 245s [ 0., -1., 0.], 245s [ 0., 0., 1.]]) and [0.4445, 0.8778, 0.7425] 245s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 245s _space_group.multiplicity: is_value True provide_value True value 4 245s Function passed variables [0.4797, 0.7975, 0.5487] 245s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 245s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 245s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 245s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s Multiply array([[1., 0., 0.], 245s [0., 1., 0.], 245s [0., 0., 1.]]) and [0.4797, 0.7975, 0.5487] 245s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 245s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s Multiply array([[-1., 0., 0.], 245s [ 0., 1., 0.], 245s [ 0., 0., -1.]]) and [0.4797, 0.7975, 0.5487] 245s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 245s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s Multiply array([[-1., 0., 0.], 245s [ 0., -1., 0.], 245s [ 0., 0., -1.]]) and [0.4797, 0.7975, 0.5487] 245s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 245s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s Multiply array([[ 1., 0., 0.], 245s [ 0., -1., 0.], 245s [ 0., 0., 1.]]) and [0.4797, 0.7975, 0.5487] 245s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 245s _space_group.multiplicity: is_value True provide_value True value 4 245s Function passed variables [0.4549, 0.6092, 0.2873] 245s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 245s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 245s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 245s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s Multiply array([[1., 0., 0.], 245s [0., 1., 0.], 245s [0., 0., 1.]]) and [0.4549, 0.6092, 0.2873] 245s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 245s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s Multiply array([[-1., 0., 0.], 245s [ 0., 1., 0.], 245s [ 0., 0., -1.]]) and [0.4549, 0.6092, 0.2873] 245s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 245s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s Multiply array([[-1., 0., 0.], 245s [ 0., -1., 0.], 245s [ 0., 0., -1.]]) and [0.4549, 0.6092, 0.2873] 245s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 245s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s Multiply array([[ 1., 0., 0.], 245s [ 0., -1., 0.], 245s [ 0., 0., 1.]]) and [0.4549, 0.6092, 0.2873] 245s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 245s _space_group.multiplicity: is_value True provide_value True value 4 245s Adding _atom_site.site_symmetry_multiplicity, found pre-existing names: ['_atom_site.occupancy', '_atom_site.fract_z', '_atom_site.fract_y', '_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_xyz', '_atom_site.adp_type', '_atom_site.u_iso_or_equiv'] 245s _atom_site.occupancy: is_value False provide_value False value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 245s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 245s Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table'], 9: ['_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t']} 245s Set _atom_site.site_symmetry_multiplicity to derived value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 245s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 245s Multiply 4.0 and 1.0 245s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.type_symbol'] 245s Aliases for _atom_site.type_symbol: [('_atom_site.type_symbol', ['_atom_site.type_symbol', '_atom_site_type_symbol'])] 245s Executing function for _atom_site.type_symbol: 245s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 245s Function passed variables 'o1' 245s Function passed variables 'o2' 245s Function passed variables 'o3' 245s Function passed variables 'c1' 245s Function passed variables 'c2' 245s Function passed variables 'c3' 245s Function passed variables 'c4' 245s Function passed variables 'c5' 245s Function passed variables 'c6' 245s Function passed variables 'c7' 245s Adding _atom_site.type_symbol, found pre-existing names: ['_atom_site.occupancy', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_z', '_atom_site.fract_y', '_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_xyz', '_atom_site.adp_type', '_atom_site.u_iso_or_equiv'] 245s _atom_site.occupancy: is_value False provide_value False value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 245s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 245s Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site.type_symbol'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table'], 9: ['_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t']} 245s Set _atom_site.type_symbol to derived value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 245s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 245s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 245s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 245s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 245s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 245s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 245s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 245s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 245s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 245s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 245s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 245s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 245s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 245s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 245s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 245s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089, [0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089]] 245s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_type_scat.dispersion'] 245s Aliases for _atom_type_scat.dispersion: [('_atom_type_scat.dispersion', ['_atom_type_scat.dispersion'])] 245s Executing function for _atom_type_scat.dispersion: 245s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 245s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 245s Function passed variables 0.047 0.032 245s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_type_scat.dispersion', '_reflns.apply_dispersion_to_fcalc'] 245s Aliases for _reflns.apply_dispersion_to_fcalc: [] 245s **Tried pullbacks, obtained for reflns {} 245s Set _reflns.apply_dispersion_to_fcalc to derived value 'yes' 245s Function passed variables 0.017 0.009 245s _reflns.apply_dispersion_to_fcalc: is_value False provide_value True value 'yes' 245s Function passed variables 0.0 0.0 245s _reflns.apply_dispersion_to_fcalc: is_value False provide_value True value 'yes' 245s Adding _atom_type_scat.dispersion, found pre-existing names: ['_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.dispersion_imag', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_a4'] 245s _atom_type_scat.cromer_mann_b2: is_value True provide_value False value [5.7011, 10.2075, 26.1257] 245s Turning [5.7011, 10.2075, 26.1257] into string 245s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 245s Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.dispersion'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site.type_symbol'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table'], 9: ['_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t']} 245s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 245s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 245s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 245s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 245s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 245s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 245s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 245s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 245s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 245s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 245s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 245s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 245s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 245s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 245s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 245s Compound keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089, [0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], (0.047+0.032j)] 245s Multiply 4.0 and np.complex128(4.072055605205534+0.032j) 245s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 245s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 245s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 245s Multiply -1 and array([0, 0, 3]) 245s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 245s [0., 1., 0.], 245s [0., 0., 1.]]) 245s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta'] 245s Aliases for _atom_site.tensor_beta: [('_atom_site.tensor_beta', ['_atom_site.tensor_beta'])] 245s Executing function for _atom_site.tensor_beta: 245s _atom_site.u_iso_or_equiv: is_value False provide_value True value ['.035(3)', '.033(3)', '.043(4)', '.029(4)', '.031(5)', '.040(5)', '.045(6)', '.045(6)', '.038(5)', '.029(4)'] 245s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 245s _atom_site.adp_type: is_value False provide_value True value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'] 245s Function passed variables 'o1' 'uani' 0.035 None 245s names in cat = {'_atom_site_aniso.U_23', '_atom_site_aniso.B_23', '_atom_site_aniso.U_11', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.label', '_atom_site_aniso.matrix_B', '_atom_site_aniso.ratio', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_22', '_atom_site_aniso.B_11', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_12', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_33', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site_aniso.B_12', '_atom_site_aniso.B_33', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_12_su'} 245s names in cat -> ['_atom_site_aniso.U_23', '_atom_site_aniso.U_11', '_atom_site_aniso.label', '_atom_site_aniso.U_12', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13'] 245s _atom_site_aniso.U_23: is_value False provide_value True value ['-.007(2)', '-.010(2)', '-.007(3)', '-.004(3)', '-.007(3)', '-.010(4)', '-.010(4)', '-.010(4)', '-.005(4)', '-.002(3)'] 245s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 245s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_atom_site_aniso.matrix_u'] 245s Aliases for _atom_site_aniso.matrix_u: [] 245s Executing function for _atom_site_aniso.matrix_u: 245s _atom_site_aniso.u_11: is_value False provide_value True value ['.029(3)', '.029(3)', '.033(3)', '.028(4)', '.027(4)', '.044(5)', '.057(6)', '.057(6)', '.044(5)', '.029(4)'] 245s _atom_site_aniso.u_12: is_value False provide_value True value ['-.008(3)', '-.008(3)', '-.003(3)', '.000(4)', '.003(4)', '.011(5)', '.014(5)', '.011(5)', '.003(4)', '.005(4)'] 245s _atom_site_aniso.u_13: is_value False provide_value True value ['.017(2)', '.015(2)', '.018(3)', '.005(3)', '.003(3)', '.003(4)', '-.006(4)', '-.002(4)', '-.002(4)', '.006(3)'] 245s _atom_site_aniso.u_22: is_value False provide_value True value ['.033(3)', '.031(3)', '.033(4)', '.036(5)', '.032(5)', '.041(5)', '.034(6)', '.042(5)', '.026(5)', '.028(4)'] 245s _atom_site_aniso.u_23: is_value False provide_value True value ['-.007(2)', '-.010(2)', '-.007(3)', '-.004(3)', '-.007(3)', '-.010(4)', '-.010(4)', '-.010(4)', '-.005(4)', '-.002(3)'] 245s _atom_site_aniso.u_33: is_value False provide_value True value ['.043(3)', '.040(3)', '.064(4)', '.023(4)', '.035(5)', '.035(5)', '.045(6)', '.035(5)', '.044(6)', '.031(5)'] 245s Function passed variables 0.029 -0.008 0.017 0.033 -0.007 0.043 245s Function passed variables 0.029 -0.008 0.015 0.031 -0.01 0.04 245s Function passed variables 0.033 -0.003 0.018 0.033 -0.007 0.064 245s Function passed variables 0.028 0.0 0.005 0.036 -0.004 0.023 245s Function passed variables 0.027 0.003 0.003 0.032 -0.007 0.035 245s Function passed variables 0.044 0.011 0.003 0.041 -0.01 0.035 245s Function passed variables 0.057 0.014 -0.006 0.034 -0.01 0.045 245s Function passed variables 0.057 0.011 -0.002 0.042 -0.01 0.035 245s Function passed variables 0.044 0.003 -0.002 0.026 -0.005 0.044 245s Function passed variables 0.029 0.005 0.006 0.028 -0.002 0.031 245s Adding _atom_site_aniso.matrix_u, found pre-existing names: ['_atom_site_aniso.u_33', '_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_23', '_atom_site_aniso.u_22', '_atom_site_aniso.u_13', '_atom_site_aniso.u_12'] 245s _atom_site_aniso.u_33: is_value False provide_value False value ['.043(3)', '.040(3)', '.064(4)', '.023(4)', '.035(5)', '.035(5)', '.045(6)', '.035(5)', '.044(6)', '.031(5)'] 245s _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 245s Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.dispersion'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site.type_symbol'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23', '_atom_site_aniso.matrix_u'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table'], 9: ['_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t']} 245s Set _atom_site_aniso.matrix_u to derived value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 245s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij'] 245s Aliases for _cell.convert_uij_to_betaij: [] 245s Executing function for _cell.convert_uij_to_betaij: 245s Multiply 1.4142 and 3.141592653589793 245s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_a'] 245s Aliases for _cell.reciprocal_length_a: [('_cell.reciprocal_length_a', ['_cell_reciprocal_length_a', '_cell.reciprocal_length_a'])] 245s Executing function for _cell.reciprocal_length_a: 245s _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] 245s Set _cell.reciprocal_length_a to derived value np.float64(0.08681441838501497) 245s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_b'] 245s Aliases for _cell.reciprocal_length_b: [('_cell.reciprocal_length_b', ['_cell_reciprocal_length_b', '_cell.reciprocal_length_b'])] 245s Executing function for _cell.reciprocal_length_b: 245s _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] 245s Set _cell.reciprocal_length_b to derived value np.float64(0.08920574309994762) 245s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_c'] 245s Aliases for _cell.reciprocal_length_c: [('_cell.reciprocal_length_c', ['_cell_reciprocal_length_c', '_cell.reciprocal_length_c'])] 245s Executing function for _cell.reciprocal_length_c: 245s _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] 245s Set _cell.reciprocal_length_c to derived value np.float64(0.20327278451125458) 245s Multiply 4.4428403307066855 and matrix([[0.08681442, 0. , 0. ], 245s [0. , 0.08920574, 0. ], 245s [0. , 0. , 0.20327278]]) 245s Set _cell.convert_uij_to_betaij to derived value matrix([[0.3857026 , 0. , 0. ], 245s [0. , 0.39632687, 0. ], 245s [0. , 0. , 0.90310853]]) 245s Multiply matrix([[0.3857026 , 0. , 0. ], 245s [0. , 0.39632687, 0. ], 245s [0. , 0. , 0.90310853]]) and [[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]] 245s Multiply matrix([[ 0.01118538, -0.00308562, 0.00655694], 245s [-0.00317061, 0.01307879, -0.00277429], 245s [ 0.01535284, -0.00632176, 0.03883367]]) and matrix([[0.3857026 , 0. , 0. ], 245s [0. , 0.39632687, 0. ], 245s [0. , 0. , 0.90310853]]) 245s Function passed variables 'o2' 'uiso' 0.033 None 245s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uiso_to_uij'] 245s Aliases for _cell.convert_uiso_to_uij: [] 245s Executing function for _cell.convert_uiso_to_uij: 245s _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 245s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uiso_to_uij', '_cell.reciprocal_angle_beta'] 245s Aliases for _cell.reciprocal_angle_beta: [('_cell.reciprocal_angle_beta', ['_cell_reciprocal_angle_beta', '_cell.reciprocal_angle_beta'])] 245s Executing function for _cell.reciprocal_angle_beta: 245s _cell.angle_alpha: is_value False provide_value True value '90.00000' 245s _cell.angle_gamma: is_value False provide_value True value '90.00000' 245s Multiply 6.123233995736766e-17 and 6.123233995736766e-17 245s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 245s _cell.angle_alpha: is_value False provide_value True value '90.00000' 245s _cell.angle_gamma: is_value False provide_value True value '90.00000' 245s Multiply 1.0 and 1.0 245s Set _cell.reciprocal_angle_beta to derived value 89.16690000000001 245s _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 245s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uiso_to_uij', '_cell.reciprocal_angle_alpha'] 245s Aliases for _cell.reciprocal_angle_alpha: [('_cell.reciprocal_angle_alpha', ['_cell_reciprocal_angle_alpha', '_cell.reciprocal_angle_alpha'])] 245s Executing function for _cell.reciprocal_angle_alpha: 245s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 245s _cell.angle_gamma: is_value False provide_value True value '90.00000' 245s Multiply -0.014539825647274367 and 6.123233995736766e-17 245s _cell.angle_alpha: is_value False provide_value True value '90.00000' 245s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 245s _cell.angle_gamma: is_value False provide_value True value '90.00000' 245s Multiply 0.9998942911478927 and 1.0 245s Set _cell.reciprocal_angle_alpha to derived value 90.00000000000001 245s _cell.reciprocal_angle_beta: is_value True provide_value True value 89.16690000000001 245s _cell.reciprocal_angle_alpha: is_value True provide_value True value 90.00000000000001 245s Set _cell.convert_uiso_to_uij to derived value [[1.0, -1.6081226496766364e-16, 0.014539825647274044], [-1.6081226496766364e-16, 1.0, -1.6081226496766364e-16], [0.014539825647274044, -1.6081226496766364e-16, 1.0]] 245s Multiply 0.033 and [[1.0, -1.6081226496766364e-16, 0.014539825647274044], [-1.6081226496766364e-16, 1.0, -1.6081226496766364e-16], [0.014539825647274044, -1.6081226496766364e-16, 1.0]] 245s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.9031085251616511]] 245s Multiply array([[0.3857026 , 0. , 0. ], 245s [0. , 0.39632687, 0. ], 245s [0. , 0. , 0.90310853]]) and matrix([[ 3.30000000e-02, -5.30680474e-18, 4.79814246e-04], 245s [-5.30680474e-18, 3.30000000e-02, -5.30680474e-18], 245s [ 4.79814246e-04, -5.30680474e-18, 3.30000000e-02]]) 245s Multiply matrix([[ 1.27281858e-02, -2.04684838e-18, 1.85065602e-04], 245s [-2.10322933e-18, 1.30787868e-02, -2.10322933e-18], 245s [ 4.33324336e-04, -4.79262061e-18, 2.98025813e-02]]) and array([[0.3857026 , 0. , 0. ], 245s [0. , 0.39632687, 0. ], 245s [0. , 0. , 0.90310853]]) 245s Function passed variables 'o3' 'uani' 0.043 None 245s names in cat = {'_atom_site_aniso.U_23', '_atom_site_aniso.B_23', '_atom_site_aniso.U_11', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.label', '_atom_site_aniso.matrix_B', '_atom_site_aniso.ratio', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_22', '_atom_site_aniso.B_11', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_12', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_33', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site_aniso.B_12', '_atom_site_aniso.B_33', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_12_su'} 245s names in cat -> ['_atom_site_aniso.U_23', '_atom_site_aniso.U_11', '_atom_site_aniso.label', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_12', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13'] 245s _atom_site_aniso.U_23: is_value False provide_value True value ['-.007(2)', '-.010(2)', '-.007(3)', '-.004(3)', '-.007(3)', '-.010(4)', '-.010(4)', '-.010(4)', '-.005(4)', '-.002(3)'] 245s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 245s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 245s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 245s _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 245s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.9031085251616511]] 245s Multiply array([[0.3857026 , 0. , 0. ], 245s [0. , 0.39632687, 0. ], 245s [0. , 0. , 0.90310853]]) and array([[ 0.033, -0.003, 0.018], 245s [-0.003, 0.033, -0.007], 245s [ 0.018, -0.007, 0.064]]) 245s Multiply matrix([[ 0.01272819, -0.00115711, 0.00694265], 245s [-0.00118898, 0.01307879, -0.00277429], 245s [ 0.01625595, -0.00632176, 0.05779895]]) and array([[0.3857026 , 0. , 0. ], 245s [0. , 0.39632687, 0. ], 245s [0. , 0. , 0.90310853]]) 245s Function passed variables 'c1' 'uani' 0.029 None 245s names in cat = {'_atom_site_aniso.U_23', '_atom_site_aniso.B_23', '_atom_site_aniso.U_11', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.label', '_atom_site_aniso.matrix_B', '_atom_site_aniso.ratio', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_22', '_atom_site_aniso.B_11', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_12', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_33', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site_aniso.B_12', '_atom_site_aniso.B_33', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_12_su'} 245s names in cat -> ['_atom_site_aniso.U_23', '_atom_site_aniso.U_11', '_atom_site_aniso.label', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_12', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13'] 245s _atom_site_aniso.U_23: is_value False provide_value True value ['-.007(2)', '-.010(2)', '-.007(3)', '-.004(3)', '-.007(3)', '-.010(4)', '-.010(4)', '-.010(4)', '-.005(4)', '-.002(3)'] 245s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 245s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 245s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 245s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 245s _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 245s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.9031085251616511]] 245s Multiply array([[0.3857026 , 0. , 0. ], 245s [0. , 0.39632687, 0. ], 245s [0. , 0. , 0.90310853]]) and array([[ 0.028, 0. , 0.005], 245s [ 0. , 0.036, -0.004], 245s [ 0.005, -0.004, 0.023]]) 245s Multiply matrix([[ 0.01079967, 0. , 0.00192851], 245s [ 0. , 0.01426777, -0.00158531], 245s [ 0.00451554, -0.00361243, 0.0207715 ]]) and array([[0.3857026 , 0. , 0. ], 245s [0. , 0.39632687, 0. ], 245s [0. , 0. , 0.90310853]]) 245s Function passed variables 'c2' 'uani' 0.031 None 245s names in cat = {'_atom_site_aniso.U_23', '_atom_site_aniso.B_23', '_atom_site_aniso.U_11', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.label', '_atom_site_aniso.matrix_B', '_atom_site_aniso.ratio', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_22', '_atom_site_aniso.B_11', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_12', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_33', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site_aniso.B_12', '_atom_site_aniso.B_33', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_12_su'} 245s names in cat -> ['_atom_site_aniso.U_23', '_atom_site_aniso.U_11', '_atom_site_aniso.label', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_12', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13'] 245s _atom_site_aniso.U_23: is_value False provide_value True value ['-.007(2)', '-.010(2)', '-.007(3)', '-.004(3)', '-.007(3)', '-.010(4)', '-.010(4)', '-.010(4)', '-.005(4)', '-.002(3)'] 245s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 245s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 245s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 245s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 245s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 245s _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 245s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.9031085251616511]] 245s Multiply array([[0.3857026 , 0. , 0. ], 245s [0. , 0.39632687, 0. ], 245s [0. , 0. , 0.90310853]]) and array([[ 0.027, 0.003, 0.003], 245s [ 0.003, 0.032, -0.007], 245s [ 0.003, -0.007, 0.035]]) 245s Multiply matrix([[ 0.01041397, 0.00115711, 0.00115711], 245s [ 0.00118898, 0.01268246, -0.00277429], 245s [ 0.00270933, -0.00632176, 0.0316088 ]]) and array([[0.3857026 , 0. , 0. ], 245s [0. , 0.39632687, 0. ], 245s [0. , 0. , 0.90310853]]) 245s Function passed variables 'c3' 'uani' 0.04 None 245s names in cat = {'_atom_site_aniso.U_23', '_atom_site_aniso.B_23', '_atom_site_aniso.U_11', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.label', '_atom_site_aniso.matrix_B', '_atom_site_aniso.ratio', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_22', '_atom_site_aniso.B_11', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_12', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_33', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site_aniso.B_12', '_atom_site_aniso.B_33', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_12_su'} 245s names in cat -> ['_atom_site_aniso.U_23', '_atom_site_aniso.U_11', '_atom_site_aniso.label', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_12', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13'] 245s _atom_site_aniso.U_23: is_value False provide_value True value ['-.007(2)', '-.010(2)', '-.007(3)', '-.004(3)', '-.007(3)', '-.010(4)', '-.010(4)', '-.010(4)', '-.005(4)', '-.002(3)'] 245s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 245s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 245s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 245s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 245s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 245s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 245s _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 245s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.9031085251616511]] 245s Multiply array([[0.3857026 , 0. , 0. ], 245s [0. , 0.39632687, 0. ], 245s [0. , 0. , 0.90310853]]) and array([[ 0.044, 0.011, 0.003], 245s [ 0.011, 0.041, -0.01 ], 245s [ 0.003, -0.01 , 0.035]]) 245s Multiply matrix([[ 0.01697091, 0.00424273, 0.00115711], 245s [ 0.0043596 , 0.0162494 , -0.00396327], 245s [ 0.00270933, -0.00903109, 0.0316088 ]]) and array([[0.3857026 , 0. , 0. ], 245s [0. , 0.39632687, 0. ], 245s [0. , 0. , 0.90310853]]) 245s Function passed variables 'c4' 'uani' 0.045 None 245s names in cat = {'_atom_site_aniso.U_23', '_atom_site_aniso.B_23', '_atom_site_aniso.U_11', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.label', '_atom_site_aniso.matrix_B', '_atom_site_aniso.ratio', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_22', '_atom_site_aniso.B_11', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_12', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_33', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site_aniso.B_12', '_atom_site_aniso.B_33', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_12_su'} 245s names in cat -> ['_atom_site_aniso.U_23', '_atom_site_aniso.U_11', '_atom_site_aniso.label', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_12', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13'] 245s _atom_site_aniso.U_23: is_value False provide_value True value ['-.007(2)', '-.010(2)', '-.007(3)', '-.004(3)', '-.007(3)', '-.010(4)', '-.010(4)', '-.010(4)', '-.005(4)', '-.002(3)'] 245s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 245s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 245s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 245s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 245s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 245s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 245s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 245s _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 245s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.9031085251616511]] 245s Multiply array([[0.3857026 , 0. , 0. ], 245s [0. , 0.39632687, 0. ], 245s [0. , 0. , 0.90310853]]) and array([[ 0.057, 0.014, -0.006], 245s [ 0.014, 0.034, -0.01 ], 245s [-0.006, -0.01 , 0.045]]) 245s Multiply matrix([[ 0.02198505, 0.00539984, -0.00231422], 245s [ 0.00554858, 0.01347511, -0.00396327], 245s [-0.00541865, -0.00903109, 0.04063988]]) and array([[0.3857026 , 0. , 0. ], 245s [0. , 0.39632687, 0. ], 245s [0. , 0. , 0.90310853]]) 245s Function passed variables 'c5' 'uani' 0.045 None 245s names in cat = {'_atom_site_aniso.U_23', '_atom_site_aniso.B_23', '_atom_site_aniso.U_11', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.label', '_atom_site_aniso.matrix_B', '_atom_site_aniso.ratio', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_22', '_atom_site_aniso.B_11', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_12', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_33', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site_aniso.B_12', '_atom_site_aniso.B_33', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_12_su'} 245s names in cat -> ['_atom_site_aniso.U_23', '_atom_site_aniso.U_11', '_atom_site_aniso.label', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_12', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13'] 245s _atom_site_aniso.U_23: is_value False provide_value True value ['-.007(2)', '-.010(2)', '-.007(3)', '-.004(3)', '-.007(3)', '-.010(4)', '-.010(4)', '-.010(4)', '-.005(4)', '-.002(3)'] 245s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 245s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 245s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 245s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 245s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 245s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 245s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 245s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 245s _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 245s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.9031085251616511]] 245s Multiply array([[0.3857026 , 0. , 0. ], 245s [0. , 0.39632687, 0. ], 245s [0. , 0. , 0.90310853]]) and array([[ 0.057, 0.011, -0.002], 245s [ 0.011, 0.042, -0.01 ], 245s [-0.002, -0.01 , 0.035]]) 245s Multiply matrix([[ 0.02198505, 0.00424273, -0.00077141], 245s [ 0.0043596 , 0.01664573, -0.00396327], 245s [-0.00180622, -0.00903109, 0.0316088 ]]) and array([[0.3857026 , 0. , 0. ], 245s [0. , 0.39632687, 0. ], 245s [0. , 0. , 0.90310853]]) 245s Function passed variables 'c6' 'uani' 0.038 None 245s names in cat = {'_atom_site_aniso.U_23', '_atom_site_aniso.B_23', '_atom_site_aniso.U_11', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.label', '_atom_site_aniso.matrix_B', '_atom_site_aniso.ratio', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_22', '_atom_site_aniso.B_11', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_12', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_33', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site_aniso.B_12', '_atom_site_aniso.B_33', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_12_su'} 245s names in cat -> ['_atom_site_aniso.U_23', '_atom_site_aniso.U_11', '_atom_site_aniso.label', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_12', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13'] 245s _atom_site_aniso.U_23: is_value False provide_value True value ['-.007(2)', '-.010(2)', '-.007(3)', '-.004(3)', '-.007(3)', '-.010(4)', '-.010(4)', '-.010(4)', '-.005(4)', '-.002(3)'] 245s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 245s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 245s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 245s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 245s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 245s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 245s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 245s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 245s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 245s _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 245s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.9031085251616511]] 245s Multiply array([[0.3857026 , 0. , 0. ], 245s [0. , 0.39632687, 0. ], 245s [0. , 0. , 0.90310853]]) and array([[ 0.044, 0.003, -0.002], 245s [ 0.003, 0.026, -0.005], 245s [-0.002, -0.005, 0.044]]) 245s Multiply matrix([[ 0.01697091, 0.00115711, -0.00077141], 245s [ 0.00118898, 0.0103045 , -0.00198163], 245s [-0.00180622, -0.00451554, 0.03973678]]) and array([[0.3857026 , 0. , 0. ], 245s [0. , 0.39632687, 0. ], 245s [0. , 0. , 0.90310853]]) 245s Function passed variables 'c7' 'uani' 0.029 None 245s names in cat = {'_atom_site_aniso.U_23', '_atom_site_aniso.B_23', '_atom_site_aniso.U_11', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.label', '_atom_site_aniso.matrix_B', '_atom_site_aniso.ratio', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_22', '_atom_site_aniso.B_11', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_12', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_33', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site_aniso.B_12', '_atom_site_aniso.B_33', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_12_su'} 245s names in cat -> ['_atom_site_aniso.U_23', '_atom_site_aniso.U_11', '_atom_site_aniso.label', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_12', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13'] 245s _atom_site_aniso.U_23: is_value False provide_value True value ['-.007(2)', '-.010(2)', '-.007(3)', '-.004(3)', '-.007(3)', '-.010(4)', '-.010(4)', '-.010(4)', '-.005(4)', '-.002(3)'] 245s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 245s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 245s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 245s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 245s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 245s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 245s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 245s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 245s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 245s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 245s _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 245s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.9031085251616511]] 245s Multiply array([[0.3857026 , 0. , 0. ], 245s [0. , 0.39632687, 0. ], 245s [0. , 0. , 0.90310853]]) and array([[ 0.029, 0.005, 0.006], 245s [ 0.005, 0.028, -0.002], 245s [ 0.006, -0.002, 0.031]]) 245s Multiply matrix([[ 0.01118538, 0.00192851, 0.00231422], 245s [ 0.00198163, 0.01109715, -0.00079265], 245s [ 0.00541865, -0.00180622, 0.02799636]]) and array([[0.3857026 , 0. , 0. ], 245s [0. , 0.39632687, 0. ], 245s [0. , 0. , 0.90310853]]) 245s Adding _atom_site.tensor_beta, found pre-existing names: ['_atom_site.occupancy', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_z', '_atom_site.fract_y', '_atom_site.type_symbol', '_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_xyz', '_atom_site.adp_type', '_atom_site.u_iso_or_equiv'] 245s _atom_site.occupancy: is_value False provide_value False value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 245s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 245s Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.dispersion'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site.type_symbol', '_atom_site.tensor_beta'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23', '_atom_site_aniso.matrix_u'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table'], 9: ['_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t']} 245s Set _atom_site.tensor_beta to derived value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 245s Multiply array([ 0., 0., -3.]) and [[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]] 245s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_space_group_symop.rt'] 245s Aliases for _space_group_symop.rt: [] 245s Executing function for _space_group_symop.rt: 245s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s Function passed variables array([[1., 0., 0.], 245s [0., 1., 0.], 245s [0., 0., 1.]]) 245s Function passed variables array([[-1., 0., 0.], 245s [ 0., 1., 0.], 245s [ 0., 0., -1.]]) 245s Function passed variables array([[-1., 0., 0.], 245s [ 0., -1., 0.], 245s [ 0., 0., -1.]]) 245s Function passed variables array([[ 1., 0., 0.], 245s [ 0., -1., 0.], 245s [ 0., 0., 1.]]) 245s Adding _space_group_symop.rt, found pre-existing names: ['_space_group_symop.r', '_space_group_symop.seitz_matrix', '_space_group_symop.t'] 245s _space_group_symop.r: is_value False provide_value False value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.dispersion'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site.type_symbol', '_atom_site.tensor_beta'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23', '_atom_site_aniso.matrix_u'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table'], 9: ['_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t', '_space_group_symop.rt']} 245s Set _space_group_symop.rt to derived value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s Multiply array([-0.0177649 , 0.00751645, -0.10521305]) and [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] 245s Multiply array([-0.0177649 , 0.00751645, -0.10521305]) and array([0, 0, 3]) 245s Multiply np.complex128(16.288222420822137+0.128j) and 0.7293225873621942 245s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 245s Multiply array([[1., 0., 0.], 245s [0., 1., 0.], 245s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 245s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 245s Multiply array([0, 0, 3]) and array([0.5505, 0.6374, 0.1605]) 245s Multiply 6.283185307179586 and 0.48150000000000004 245s Multiply np.complex128(11.879368519484904+0.09335329118236087j) and (-0.9932518590423394+0.11597734480896137j) 245s Multiply -1 and array([0, 0, 3]) 245s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 245s [ 0., 1., 0.], 245s [ 0., 0., -1.]]) 245s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 245s Multiply array([0., 0., 3.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 245s [-0.00122291, 0.00518347, -0.00250548], 245s [ 0.00592163, -0.00250548, 0.03507102]]) 245s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s Multiply array([ 0.0177649 , -0.00751645, 0.10521305]) and array([[-1., 0., 0.], 245s [ 0., 1., 0.], 245s [ 0., 0., -1.]]) 245s Multiply array([-0.0177649 , -0.00751645, -0.10521305]) and array([0, 0, 3]) 245s Multiply np.complex128(16.288222420822137+0.128j) and 0.7293225873621942 245s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 245s Multiply array([[-1., 0., 0.], 245s [ 0., 1., 0.], 245s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 245s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 245s Multiply array([0, 0, 3]) and array([-0.0505, 1.1374, -0.1605]) 245s Multiply 6.283185307179586 and -0.48150000000000004 245s Multiply np.complex128(11.879368519484904+0.09335329118236087j) and (-0.9932518590423394-0.11597734480896137j) 245s Multiply -1 and array([0, 0, 3]) 245s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 245s [ 0., -1., 0.], 245s [ 0., 0., -1.]]) 245s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 245s Multiply array([0., 0., 3.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 245s [-0.00122291, 0.00518347, -0.00250548], 245s [ 0.00592163, -0.00250548, 0.03507102]]) 245s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s Multiply array([ 0.0177649 , -0.00751645, 0.10521305]) and array([[-1., 0., 0.], 245s [ 0., -1., 0.], 245s [ 0., 0., -1.]]) 245s Multiply array([-0.0177649 , 0.00751645, -0.10521305]) and array([0, 0, 3]) 245s Multiply np.complex128(16.288222420822137+0.128j) and 0.7293225873621942 245s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 245s Multiply array([[-1., 0., 0.], 245s [ 0., -1., 0.], 245s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 245s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 245s Multiply array([0, 0, 3]) and array([-0.5505, -0.6374, -0.1605]) 245s Multiply 6.283185307179586 and -0.48150000000000004 245s Multiply np.complex128(11.879368519484904+0.09335329118236087j) and (-0.9932518590423394-0.11597734480896137j) 245s Multiply -1 and array([0, 0, 3]) 245s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 245s [ 0., -1., 0.], 245s [ 0., 0., 1.]]) 245s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 245s Multiply array([ 0., 0., -3.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 245s [-0.00122291, 0.00518347, -0.00250548], 245s [ 0.00592163, -0.00250548, 0.03507102]]) 245s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s Multiply array([-0.0177649 , 0.00751645, -0.10521305]) and array([[ 1., 0., 0.], 245s [ 0., -1., 0.], 245s [ 0., 0., 1.]]) 245s Multiply array([-0.0177649 , -0.00751645, -0.10521305]) and array([0, 0, 3]) 245s Multiply np.complex128(16.288222420822137+0.128j) and 0.7293225873621942 245s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 245s Multiply array([[ 1., 0., 0.], 245s [ 0., -1., 0.], 245s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 245s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 245s Multiply array([0, 0, 3]) and array([ 1.0505, -0.1374, 0.1605]) 245s Multiply 6.283185307179586 and 0.48150000000000004 245s Multiply np.complex128(11.879368519484904+0.09335329118236087j) and (-0.9932518590423394+0.11597734480896137j) 245s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 245s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 245s Multiply 4.0 and 1.0 245s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 245s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 245s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 245s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 245s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 245s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 245s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 245s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 245s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 245s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 245s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 245s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 245s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 245s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 245s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 245s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 245s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 245s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089, [0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], (0.047+0.032j)] 245s Multiply 4.0 and np.complex128(4.072055605205534+0.032j) 245s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 245s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 245s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 245s Multiply -1 and array([0, 0, 3]) 245s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 245s [0., 1., 0.], 245s [0., 0., 1.]]) 245s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 245s Multiply array([ 0., 0., -3.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 245s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 245s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 245s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s Multiply array([-5.01402969e-04, 5.69833302e-18, -8.07448958e-02]) and array([[1., 0., 0.], 245s [0., 1., 0.], 245s [0., 0., 1.]]) 245s Multiply array([-5.01402969e-04, 5.69833302e-18, -8.07448958e-02]) and array([0, 0, 3]) 245s Multiply np.complex128(16.288222420822137+0.128j) and 0.7848719563443401 245s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 245s Multiply array([[1., 0., 0.], 245s [0., 1., 0.], 245s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 245s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 245s Multiply array([0, 0, 3]) and array([0.4009, 0.5162, 0.229 ]) 245s Multiply 6.283185307179586 and 0.687 245s Multiply np.complex128(12.784168996802414+0.10046361041207554j) and (-0.3855839922773961-0.922672739870115j) 245s Multiply -1 and array([0, 0, 3]) 245s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 245s [ 0., 1., 0.], 245s [ 0., 0., -1.]]) 245s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 245s Multiply array([0., 0., 3.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 245s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 245s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 245s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s Multiply array([ 5.01402969e-04, -5.69833302e-18, 8.07448958e-02]) and array([[-1., 0., 0.], 245s [ 0., 1., 0.], 245s [ 0., 0., -1.]]) 245s Multiply array([-5.01402969e-04, -5.69833302e-18, -8.07448958e-02]) and array([0, 0, 3]) 245s Multiply np.complex128(16.288222420822137+0.128j) and 0.7848719563443401 245s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 245s Multiply array([[-1., 0., 0.], 245s [ 0., 1., 0.], 245s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 245s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 245s Multiply array([0, 0, 3]) and array([ 0.0991, 1.0162, -0.229 ]) 245s Multiply 6.283185307179586 and -0.687 245s Multiply np.complex128(12.784168996802414+0.10046361041207554j) and (-0.3855839922773961+0.922672739870115j) 245s Multiply -1 and array([0, 0, 3]) 245s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 245s [ 0., -1., 0.], 245s [ 0., 0., -1.]]) 245s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 245s Multiply array([0., 0., 3.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 245s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 245s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 245s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s Multiply array([ 5.01402969e-04, -5.69833302e-18, 8.07448958e-02]) and array([[-1., 0., 0.], 245s [ 0., -1., 0.], 245s [ 0., 0., -1.]]) 245s Multiply array([-5.01402969e-04, 5.69833302e-18, -8.07448958e-02]) and array([0, 0, 3]) 245s Multiply np.complex128(16.288222420822137+0.128j) and 0.7848719563443401 245s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 245s Multiply array([[-1., 0., 0.], 245s [ 0., -1., 0.], 245s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 245s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 245s Multiply array([0, 0, 3]) and array([-0.4009, -0.5162, -0.229 ]) 245s Multiply 6.283185307179586 and -0.687 245s Multiply np.complex128(12.784168996802414+0.10046361041207554j) and (-0.3855839922773961+0.922672739870115j) 245s Multiply -1 and array([0, 0, 3]) 245s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 245s [ 0., -1., 0.], 245s [ 0., 0., 1.]]) 245s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 245s Multiply array([ 0., 0., -3.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 245s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 245s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 245s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s Multiply array([-5.01402969e-04, 5.69833302e-18, -8.07448958e-02]) and array([[ 1., 0., 0.], 245s [ 0., -1., 0.], 245s [ 0., 0., 1.]]) 245s Multiply array([-5.01402969e-04, -5.69833302e-18, -8.07448958e-02]) and array([0, 0, 3]) 245s Multiply np.complex128(16.288222420822137+0.128j) and 0.7848719563443401 245s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 245s Multiply array([[ 1., 0., 0.], 245s [ 0., -1., 0.], 245s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 245s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 245s Multiply array([0, 0, 3]) and array([ 0.9009, -0.0162, 0.229 ]) 245s Multiply 6.283185307179586 and 0.687 245s Multiply np.complex128(12.784168996802414+0.10046361041207554j) and (-0.3855839922773961-0.922672739870115j) 245s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 245s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 245s Multiply 4.0 and 1.0 245s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 245s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 245s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 245s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 245s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 245s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 245s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 245s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 245s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 245s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 245s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 245s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 245s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 245s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 245s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 245s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 245s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 245s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089, [0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], (0.047+0.032j)] 245s Multiply 4.0 and np.complex128(4.072055605205534+0.032j) 245s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 245s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 245s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 245s Multiply -1 and array([0, 0, 3]) 245s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 245s [0., 1., 0.], 245s [0., 0., 1.]]) 245s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 245s Multiply array([ 0., 0., -3.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 245s [-0.00045859, 0.00518347, -0.00250548], 245s [ 0.00626996, -0.00250548, 0.05219872]]) 245s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s Multiply array([-0.01880989, 0.00751645, -0.15659616]) and array([[1., 0., 0.], 245s [0., 1., 0.], 245s [0., 0., 1.]]) 245s Multiply array([-0.01880989, 0.00751645, -0.15659616]) and array([0, 0, 3]) 245s Multiply np.complex128(16.288222420822137+0.128j) and 0.6251344797852849 245s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 245s Multiply array([[1., 0., 0.], 245s [0., 1., 0.], 245s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 245s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 245s Multiply array([0, 0, 3]) and array([0.2501, 0.5707, 0.6014]) 245s Multiply 6.283185307179586 and 1.8042000000000002 245s Multiply np.complex128(10.18232944966766+0.08001721341251647j) and (0.3340042782833513-0.9425715580731352j) 245s Multiply -1 and array([0, 0, 3]) 245s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 245s [ 0., 1., 0.], 245s [ 0., 0., -1.]]) 245s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 245s Multiply array([0., 0., 3.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 245s [-0.00045859, 0.00518347, -0.00250548], 245s [ 0.00626996, -0.00250548, 0.05219872]]) 245s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s Multiply array([ 0.01880989, -0.00751645, 0.15659616]) and array([[-1., 0., 0.], 245s [ 0., 1., 0.], 245s [ 0., 0., -1.]]) 245s Multiply array([-0.01880989, -0.00751645, -0.15659616]) and array([0, 0, 3]) 245s Multiply np.complex128(16.288222420822137+0.128j) and 0.6251344797852849 245s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 245s Multiply array([[-1., 0., 0.], 245s [ 0., 1., 0.], 245s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 245s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 245s Multiply array([0, 0, 3]) and array([ 0.2499, 1.0707, -0.6014]) 245s Multiply 6.283185307179586 and -1.8042000000000002 245s Multiply np.complex128(10.18232944966766+0.08001721341251647j) and (0.3340042782833513+0.9425715580731352j) 245s Multiply -1 and array([0, 0, 3]) 245s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 245s [ 0., -1., 0.], 245s [ 0., 0., -1.]]) 245s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 245s Multiply array([0., 0., 3.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 245s [-0.00045859, 0.00518347, -0.00250548], 245s [ 0.00626996, -0.00250548, 0.05219872]]) 245s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s Multiply array([ 0.01880989, -0.00751645, 0.15659616]) and array([[-1., 0., 0.], 245s [ 0., -1., 0.], 245s [ 0., 0., -1.]]) 245s Multiply array([-0.01880989, 0.00751645, -0.15659616]) and array([0, 0, 3]) 245s Multiply np.complex128(16.288222420822137+0.128j) and 0.6251344797852849 245s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 245s Multiply array([[-1., 0., 0.], 245s [ 0., -1., 0.], 245s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 245s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 245s Multiply array([0, 0, 3]) and array([-0.2501, -0.5707, -0.6014]) 245s Multiply 6.283185307179586 and -1.8042000000000002 245s Multiply np.complex128(10.18232944966766+0.08001721341251647j) and (0.3340042782833513+0.9425715580731352j) 245s Multiply -1 and array([0, 0, 3]) 245s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 245s [ 0., -1., 0.], 245s [ 0., 0., 1.]]) 245s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 245s Multiply array([ 0., 0., -3.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 245s [-0.00045859, 0.00518347, -0.00250548], 245s [ 0.00626996, -0.00250548, 0.05219872]]) 245s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s Multiply array([-0.01880989, 0.00751645, -0.15659616]) and array([[ 1., 0., 0.], 245s [ 0., -1., 0.], 245s [ 0., 0., 1.]]) 245s Multiply array([-0.01880989, -0.00751645, -0.15659616]) and array([0, 0, 3]) 245s Multiply np.complex128(16.288222420822137+0.128j) and 0.6251344797852849 245s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 245s Multiply array([[ 1., 0., 0.], 245s [ 0., -1., 0.], 245s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 245s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 245s Multiply array([0, 0, 3]) and array([ 0.7501, -0.0707, 0.6014]) 245s Multiply 6.283185307179586 and 1.8042000000000002 245s Multiply np.complex128(10.18232944966766+0.08001721341251647j) and (0.3340042782833513-0.9425715580731352j) 245s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 245s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 245s Multiply 4.0 and 1.0 245s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 245s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 245s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 245s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 245s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 245s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 245s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 245s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 245s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 245s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 245s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 245s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 245s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 245s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 245s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 245s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 245s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 245s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 245s Multiply 4.0 and np.complex128(2.474040613088555+0.009j) 245s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 245s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 245s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 245s Multiply -1 and array([0, 0, 3]) 245s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 245s [0., 1., 0.], 245s [0., 0., 1.]]) 245s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 245s Multiply array([ 0., 0., -3.]) and array([[ 0.00416546, 0. , 0.00174166], 245s [ 0. , 0.0056547 , -0.0014317 ], 245s [ 0.00174166, -0.0014317 , 0.01875892]]) 245s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s Multiply array([-0.00522497, 0.00429511, -0.05627675]) and array([[1., 0., 0.], 245s [0., 1., 0.], 245s [0., 0., 1.]]) 245s Multiply array([-0.00522497, 0.00429511, -0.05627675]) and array([0, 0, 3]) 245s Multiply np.complex128(9.89616245235422+0.036j) and 0.8446522821729963 245s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 245s Multiply array([[1., 0., 0.], 245s [0., 1., 0.], 245s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 245s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 245s Multiply array([0, 0, 3]) and array([0.417 , 0.693 , 0.4954]) 245s Multiply 6.283185307179586 and 1.4862 245s Multiply np.complex128(8.358816200135708+0.030407482158227864j) and (-0.9962432196681256+0.08659934910429137j) 245s Multiply -1 and array([0, 0, 3]) 245s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 245s [ 0., 1., 0.], 245s [ 0., 0., -1.]]) 245s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 245s Multiply array([0., 0., 3.]) and array([[ 0.00416546, 0. , 0.00174166], 245s [ 0. , 0.0056547 , -0.0014317 ], 245s [ 0.00174166, -0.0014317 , 0.01875892]]) 245s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s Multiply array([ 0.00522497, -0.00429511, 0.05627675]) and array([[-1., 0., 0.], 245s [ 0., 1., 0.], 245s [ 0., 0., -1.]]) 245s Multiply array([-0.00522497, -0.00429511, -0.05627675]) and array([0, 0, 3]) 245s Multiply np.complex128(9.89616245235422+0.036j) and 0.8446522821729963 245s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 245s Multiply array([[-1., 0., 0.], 245s [ 0., 1., 0.], 245s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 245s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 245s Multiply array([0, 0, 3]) and array([ 0.083 , 1.193 , -0.4954]) 245s Multiply 6.283185307179586 and -1.4862 245s Multiply np.complex128(8.358816200135708+0.030407482158227864j) and (-0.9962432196681256-0.08659934910429137j) 245s Multiply -1 and array([0, 0, 3]) 245s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 245s [ 0., -1., 0.], 245s [ 0., 0., -1.]]) 245s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 245s Multiply array([0., 0., 3.]) and array([[ 0.00416546, 0. , 0.00174166], 245s [ 0. , 0.0056547 , -0.0014317 ], 245s [ 0.00174166, -0.0014317 , 0.01875892]]) 245s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s Multiply array([ 0.00522497, -0.00429511, 0.05627675]) and array([[-1., 0., 0.], 245s [ 0., -1., 0.], 245s [ 0., 0., -1.]]) 245s Multiply array([-0.00522497, 0.00429511, -0.05627675]) and array([0, 0, 3]) 245s Multiply np.complex128(9.89616245235422+0.036j) and 0.8446522821729963 245s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 245s Multiply array([[-1., 0., 0.], 245s [ 0., -1., 0.], 245s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 245s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 245s Multiply array([0, 0, 3]) and array([-0.417 , -0.693 , -0.4954]) 245s Multiply 6.283185307179586 and -1.4862 245s Multiply np.complex128(8.358816200135708+0.030407482158227864j) and (-0.9962432196681256-0.08659934910429137j) 245s Multiply -1 and array([0, 0, 3]) 245s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 245s [ 0., -1., 0.], 245s [ 0., 0., 1.]]) 245s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 245s Multiply array([ 0., 0., -3.]) and array([[ 0.00416546, 0. , 0.00174166], 245s [ 0. , 0.0056547 , -0.0014317 ], 245s [ 0.00174166, -0.0014317 , 0.01875892]]) 245s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s Multiply array([-0.00522497, 0.00429511, -0.05627675]) and array([[ 1., 0., 0.], 245s [ 0., -1., 0.], 245s [ 0., 0., 1.]]) 245s Multiply array([-0.00522497, -0.00429511, -0.05627675]) and array([0, 0, 3]) 245s Multiply np.complex128(9.89616245235422+0.036j) and 0.8446522821729963 245s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 245s Multiply array([[ 1., 0., 0.], 245s [ 0., -1., 0.], 245s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 245s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 245s Multiply array([0, 0, 3]) and array([ 0.917 , -0.193 , 0.4954]) 245s Multiply 6.283185307179586 and 1.4862 245s Multiply np.complex128(8.358816200135708+0.030407482158227864j) and (-0.9962432196681256+0.08659934910429137j) 245s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 245s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 245s Multiply 4.0 and 1.0 245s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 245s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 245s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 245s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 245s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 245s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 245s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 245s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 245s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 245s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 245s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 245s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 245s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 245s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 245s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 245s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 245s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 245s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 245s Multiply 4.0 and np.complex128(2.474040613088555+0.009j) 245s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 245s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 245s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 245s Multiply -1 and array([0, 0, 3]) 245s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 245s [0., 1., 0.], 245s [0., 0., 1.]]) 245s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 245s Multiply array([ 0., 0., -3.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 245s [ 0.00045859, 0.0050264 , -0.00250548], 245s [ 0.00104499, -0.00250548, 0.02854618]]) 245s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s Multiply array([-0.00313498, 0.00751645, -0.08563853]) and array([[1., 0., 0.], 245s [0., 1., 0.], 245s [0., 0., 1.]]) 245s Multiply array([-0.00313498, 0.00751645, -0.08563853]) and array([0, 0, 3]) 245s Multiply np.complex128(9.89616245235422+0.036j) and 0.7734335061305292 245s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 245s Multiply array([[1., 0., 0.], 245s [0., 1., 0.], 245s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 245s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 245s Multiply array([0, 0, 3]) and array([0.3145, 0.6704, 0.6425]) 245s Multiply 6.283185307179586 and 1.9274999999999998 245s Multiply np.complex128(7.6540236227616205+0.02784360622069905j) and (0.8980275757606146-0.43993916985591724j) 245s Multiply -1 and array([0, 0, 3]) 245s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 245s [ 0., 1., 0.], 245s [ 0., 0., -1.]]) 245s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 245s Multiply array([0., 0., 3.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 245s [ 0.00045859, 0.0050264 , -0.00250548], 245s [ 0.00104499, -0.00250548, 0.02854618]]) 245s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s Multiply array([ 0.00313498, -0.00751645, 0.08563853]) and array([[-1., 0., 0.], 245s [ 0., 1., 0.], 245s [ 0., 0., -1.]]) 245s Multiply array([-0.00313498, -0.00751645, -0.08563853]) and array([0, 0, 3]) 245s Multiply np.complex128(9.89616245235422+0.036j) and 0.7734335061305292 245s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 245s Multiply array([[-1., 0., 0.], 245s [ 0., 1., 0.], 245s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 245s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 245s Multiply array([0, 0, 3]) and array([ 0.1855, 1.1704, -0.6425]) 245s Multiply 6.283185307179586 and -1.9274999999999998 245s Multiply np.complex128(7.6540236227616205+0.02784360622069905j) and (0.8980275757606146+0.43993916985591724j) 245s Multiply -1 and array([0, 0, 3]) 245s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 245s [ 0., -1., 0.], 245s [ 0., 0., -1.]]) 245s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 245s Multiply array([0., 0., 3.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 245s [ 0.00045859, 0.0050264 , -0.00250548], 245s [ 0.00104499, -0.00250548, 0.02854618]]) 245s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s Multiply array([ 0.00313498, -0.00751645, 0.08563853]) and array([[-1., 0., 0.], 245s [ 0., -1., 0.], 245s [ 0., 0., -1.]]) 245s Multiply array([-0.00313498, 0.00751645, -0.08563853]) and array([0, 0, 3]) 245s Multiply np.complex128(9.89616245235422+0.036j) and 0.7734335061305292 245s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 245s Multiply array([[-1., 0., 0.], 245s [ 0., -1., 0.], 245s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 245s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 245s Multiply array([0, 0, 3]) and array([-0.3145, -0.6704, -0.6425]) 245s Multiply 6.283185307179586 and -1.9274999999999998 245s Multiply np.complex128(7.6540236227616205+0.02784360622069905j) and (0.8980275757606146+0.43993916985591724j) 245s Multiply -1 and array([0, 0, 3]) 245s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 245s [ 0., -1., 0.], 245s [ 0., 0., 1.]]) 245s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 245s Multiply array([ 0., 0., -3.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 245s [ 0.00045859, 0.0050264 , -0.00250548], 245s [ 0.00104499, -0.00250548, 0.02854618]]) 245s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s Multiply array([-0.00313498, 0.00751645, -0.08563853]) and array([[ 1., 0., 0.], 245s [ 0., -1., 0.], 245s [ 0., 0., 1.]]) 245s Multiply array([-0.00313498, -0.00751645, -0.08563853]) and array([0, 0, 3]) 245s Multiply np.complex128(9.89616245235422+0.036j) and 0.7734335061305292 245s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 245s Multiply array([[ 1., 0., 0.], 245s [ 0., -1., 0.], 245s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 245s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 245s Multiply array([0, 0, 3]) and array([ 0.8145, -0.1704, 0.6425]) 245s Multiply 6.283185307179586 and 1.9274999999999998 245s Multiply np.complex128(7.6540236227616205+0.02784360622069905j) and (0.8980275757606146-0.43993916985591724j) 245s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 245s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 245s Multiply 4.0 and 1.0 245s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 245s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 245s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 245s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 245s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 245s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 245s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 245s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 245s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 245s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 245s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 245s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 245s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 245s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 245s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 245s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 245s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 245s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 245s Multiply 4.0 and np.complex128(2.474040613088555+0.009j) 245s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 245s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 245s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 245s Multiply -1 and array([0, 0, 3]) 245s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 245s [0., 1., 0.], 245s [0., 0., 1.]]) 245s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 245s Multiply array([ 0., 0., -3.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 245s [ 0.00168151, 0.00644007, -0.00357926], 245s [ 0.00104499, -0.00357926, 0.02854618]]) 245s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s Multiply array([-0.00313498, 0.01073779, -0.08563853]) and array([[1., 0., 0.], 245s [0., 1., 0.], 245s [0., 0., 1.]]) 245s Multiply array([-0.00313498, 0.01073779, -0.08563853]) and array([0, 0, 3]) 245s Multiply np.complex128(9.89616245235422+0.036j) and 0.7734335061305292 245s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 245s Multiply array([[1., 0., 0.], 245s [0., 1., 0.], 245s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 245s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 245s Multiply array([0, 0, 3]) and array([0.2789, 0.7488, 0.8378]) 245s Multiply 6.283185307179586 and 2.5134 245s Multiply np.complex128(7.6540236227616205+0.02784360622069905j) and (-0.9964577209353439-0.0840952459318621j) 245s Multiply -1 and array([0, 0, 3]) 245s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 245s [ 0., 1., 0.], 245s [ 0., 0., -1.]]) 245s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 245s Multiply array([0., 0., 3.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 245s [ 0.00168151, 0.00644007, -0.00357926], 245s [ 0.00104499, -0.00357926, 0.02854618]]) 245s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s Multiply array([ 0.00313498, -0.01073779, 0.08563853]) and array([[-1., 0., 0.], 245s [ 0., 1., 0.], 245s [ 0., 0., -1.]]) 245s Multiply array([-0.00313498, -0.01073779, -0.08563853]) and array([0, 0, 3]) 245s Multiply np.complex128(9.89616245235422+0.036j) and 0.7734335061305292 245s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 245s Multiply array([[-1., 0., 0.], 245s [ 0., 1., 0.], 245s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 245s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 245s Multiply array([0, 0, 3]) and array([ 0.2211, 1.2488, -0.8378]) 245s Multiply 6.283185307179586 and -2.5134 245s Multiply np.complex128(7.6540236227616205+0.02784360622069905j) and (-0.9964577209353439+0.0840952459318621j) 245s Multiply -1 and array([0, 0, 3]) 245s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 245s [ 0., -1., 0.], 245s [ 0., 0., -1.]]) 245s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 245s Multiply array([0., 0., 3.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 245s [ 0.00168151, 0.00644007, -0.00357926], 245s [ 0.00104499, -0.00357926, 0.02854618]]) 245s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s Multiply array([ 0.00313498, -0.01073779, 0.08563853]) and array([[-1., 0., 0.], 245s [ 0., -1., 0.], 245s [ 0., 0., -1.]]) 245s Multiply array([-0.00313498, 0.01073779, -0.08563853]) and array([0, 0, 3]) 245s Multiply np.complex128(9.89616245235422+0.036j) and 0.7734335061305292 245s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 245s Multiply array([[-1., 0., 0.], 245s [ 0., -1., 0.], 245s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 245s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 245s Multiply array([0, 0, 3]) and array([-0.2789, -0.7488, -0.8378]) 245s Multiply 6.283185307179586 and -2.5134 245s Multiply np.complex128(7.6540236227616205+0.02784360622069905j) and (-0.9964577209353439+0.0840952459318621j) 245s Multiply -1 and array([0, 0, 3]) 245s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 245s [ 0., -1., 0.], 245s [ 0., 0., 1.]]) 245s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 245s Multiply array([ 0., 0., -3.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 245s [ 0.00168151, 0.00644007, -0.00357926], 245s [ 0.00104499, -0.00357926, 0.02854618]]) 245s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s Multiply array([-0.00313498, 0.01073779, -0.08563853]) and array([[ 1., 0., 0.], 245s [ 0., -1., 0.], 245s [ 0., 0., 1.]]) 245s Multiply array([-0.00313498, -0.01073779, -0.08563853]) and array([0, 0, 3]) 245s Multiply np.complex128(9.89616245235422+0.036j) and 0.7734335061305292 245s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 245s Multiply array([[ 1., 0., 0.], 245s [ 0., -1., 0.], 245s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 245s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 245s Multiply array([0, 0, 3]) and array([ 0.7789, -0.2488, 0.8378]) 245s Multiply 6.283185307179586 and 2.5134 245s Multiply np.complex128(7.6540236227616205+0.02784360622069905j) and (-0.9964577209353439-0.0840952459318621j) 245s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 245s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 245s Multiply 4.0 and 1.0 245s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 245s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 245s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 245s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 245s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 245s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 245s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 245s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 245s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 245s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 245s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 245s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 245s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 245s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 245s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 245s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 245s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 245s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 245s Multiply 4.0 and np.complex128(2.474040613088555+0.009j) 245s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 245s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 245s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 245s Multiply -1 and array([0, 0, 3]) 245s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 245s [0., 1., 0.], 245s [0., 0., 1.]]) 245s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 245s Multiply array([ 0., 0., -3.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 245s [ 0.0021401 , 0.00534055, -0.00357926], 245s [-0.00208999, -0.00357926, 0.03670223]]) 245s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s Multiply array([ 0.00626996, 0.01073779, -0.11010668]) and array([[1., 0., 0.], 245s [0., 1., 0.], 245s [0., 0., 1.]]) 245s Multiply array([ 0.00626996, 0.01073779, -0.11010668]) and array([0, 0, 3]) 245s Multiply np.complex128(9.89616245235422+0.036j) and 0.7186936942823524 245s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 245s Multiply array([[1., 0., 0.], 245s [0., 1., 0.], 245s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 245s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 245s Multiply array([0, 0, 3]) and array([0.3417, 0.8529, 0.8859]) 245s Multiply 6.283185307179586 and 2.6577 245s Multiply np.complex128(7.112309552100759+0.025872972994164686j) and (-0.5479720782770586-0.8364966236804073j) 245s Multiply -1 and array([0, 0, 3]) 245s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 245s [ 0., 1., 0.], 245s [ 0., 0., -1.]]) 245s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 245s Multiply array([0., 0., 3.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 245s [ 0.0021401 , 0.00534055, -0.00357926], 245s [-0.00208999, -0.00357926, 0.03670223]]) 245s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s Multiply array([-0.00626996, -0.01073779, 0.11010668]) and array([[-1., 0., 0.], 245s [ 0., 1., 0.], 245s [ 0., 0., -1.]]) 245s Multiply array([ 0.00626996, -0.01073779, -0.11010668]) and array([0, 0, 3]) 245s Multiply np.complex128(9.89616245235422+0.036j) and 0.7186936942823524 245s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 245s Multiply array([[-1., 0., 0.], 245s [ 0., 1., 0.], 245s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 245s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 245s Multiply array([0, 0, 3]) and array([ 0.1583, 1.3529, -0.8859]) 245s Multiply 6.283185307179586 and -2.6577 245s Multiply np.complex128(7.112309552100759+0.025872972994164686j) and (-0.5479720782770586+0.8364966236804073j) 245s Multiply -1 and array([0, 0, 3]) 245s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 245s [ 0., -1., 0.], 245s [ 0., 0., -1.]]) 245s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 245s Multiply array([0., 0., 3.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 245s [ 0.0021401 , 0.00534055, -0.00357926], 245s [-0.00208999, -0.00357926, 0.03670223]]) 245s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s Multiply array([-0.00626996, -0.01073779, 0.11010668]) and array([[-1., 0., 0.], 245s [ 0., -1., 0.], 245s [ 0., 0., -1.]]) 245s Multiply array([ 0.00626996, 0.01073779, -0.11010668]) and array([0, 0, 3]) 245s Multiply np.complex128(9.89616245235422+0.036j) and 0.7186936942823524 245s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 245s Multiply array([[-1., 0., 0.], 245s [ 0., -1., 0.], 245s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 245s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 245s Multiply array([0, 0, 3]) and array([-0.3417, -0.8529, -0.8859]) 245s Multiply 6.283185307179586 and -2.6577 245s Multiply np.complex128(7.112309552100759+0.025872972994164686j) and (-0.5479720782770586+0.8364966236804073j) 245s Multiply -1 and array([0, 0, 3]) 245s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 245s [ 0., -1., 0.], 245s [ 0., 0., 1.]]) 245s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 245s Multiply array([ 0., 0., -3.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 245s [ 0.0021401 , 0.00534055, -0.00357926], 245s [-0.00208999, -0.00357926, 0.03670223]]) 245s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s Multiply array([ 0.00626996, 0.01073779, -0.11010668]) and array([[ 1., 0., 0.], 245s [ 0., -1., 0.], 245s [ 0., 0., 1.]]) 245s Multiply array([ 0.00626996, -0.01073779, -0.11010668]) and array([0, 0, 3]) 245s Multiply np.complex128(9.89616245235422+0.036j) and 0.7186936942823524 245s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 245s Multiply array([[ 1., 0., 0.], 245s [ 0., -1., 0.], 245s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 245s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 245s Multiply array([0, 0, 3]) and array([ 0.8417, -0.3529, 0.8859]) 245s Multiply 6.283185307179586 and 2.6577 245s Multiply np.complex128(7.112309552100759+0.025872972994164686j) and (-0.5479720782770586-0.8364966236804073j) 245s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 245s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 245s Multiply 4.0 and 1.0 245s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 245s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 245s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 245s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 245s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 245s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 245s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 245s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 245s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 245s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 245s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 245s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 245s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 245s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 245s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 245s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 245s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 245s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 245s Multiply 4.0 and np.complex128(2.474040613088555+0.009j) 245s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 245s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 245s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 245s Multiply -1 and array([0, 0, 3]) 245s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 245s [0., 1., 0.], 245s [0., 0., 1.]]) 245s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 245s Multiply array([ 0., 0., -3.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 245s [ 0.00168151, 0.00659715, -0.00357926], 245s [-0.00069666, -0.00357926, 0.02854618]]) 245s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s Multiply array([ 0.00208999, 0.01073779, -0.08563853]) and array([[1., 0., 0.], 245s [0., 1., 0.], 245s [0., 0., 1.]]) 245s Multiply array([ 0.00208999, 0.01073779, -0.08563853]) and array([0, 0, 3]) 245s Multiply np.complex128(9.89616245235422+0.036j) and 0.7734335061305292 245s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 245s Multiply array([[1., 0., 0.], 245s [0., 1., 0.], 245s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 245s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 245s Multiply array([0, 0, 3]) and array([0.4445, 0.8778, 0.7425]) 245s Multiply 6.283185307179586 and 2.2275 245s Multiply np.complex128(7.6540236227616205+0.02784360622069905j) and (0.14090123193758328+0.9900236577165574j) 245s Multiply -1 and array([0, 0, 3]) 245s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 245s [ 0., 1., 0.], 245s [ 0., 0., -1.]]) 245s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 245s Multiply array([0., 0., 3.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 245s [ 0.00168151, 0.00659715, -0.00357926], 245s [-0.00069666, -0.00357926, 0.02854618]]) 245s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s Multiply array([-0.00208999, -0.01073779, 0.08563853]) and array([[-1., 0., 0.], 245s [ 0., 1., 0.], 245s [ 0., 0., -1.]]) 245s Multiply array([ 0.00208999, -0.01073779, -0.08563853]) and array([0, 0, 3]) 245s Multiply np.complex128(9.89616245235422+0.036j) and 0.7734335061305292 245s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 245s Multiply array([[-1., 0., 0.], 245s [ 0., 1., 0.], 245s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 245s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 245s Multiply array([0, 0, 3]) and array([ 0.0555, 1.3778, -0.7425]) 245s Multiply 6.283185307179586 and -2.2275 245s Multiply np.complex128(7.6540236227616205+0.02784360622069905j) and (0.14090123193758328-0.9900236577165574j) 245s Multiply -1 and array([0, 0, 3]) 245s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 245s [ 0., -1., 0.], 245s [ 0., 0., -1.]]) 245s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 245s Multiply array([0., 0., 3.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 245s [ 0.00168151, 0.00659715, -0.00357926], 245s [-0.00069666, -0.00357926, 0.02854618]]) 245s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s Multiply array([-0.00208999, -0.01073779, 0.08563853]) and array([[-1., 0., 0.], 245s [ 0., -1., 0.], 245s [ 0., 0., -1.]]) 245s Multiply array([ 0.00208999, 0.01073779, -0.08563853]) and array([0, 0, 3]) 245s Multiply np.complex128(9.89616245235422+0.036j) and 0.7734335061305292 245s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 245s Multiply array([[-1., 0., 0.], 245s [ 0., -1., 0.], 245s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 245s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 245s Multiply array([0, 0, 3]) and array([-0.4445, -0.8778, -0.7425]) 245s Multiply 6.283185307179586 and -2.2275 245s Multiply np.complex128(7.6540236227616205+0.02784360622069905j) and (0.14090123193758328-0.9900236577165574j) 245s Multiply -1 and array([0, 0, 3]) 245s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 245s [ 0., -1., 0.], 245s [ 0., 0., 1.]]) 245s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 245s Multiply array([ 0., 0., -3.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 245s [ 0.00168151, 0.00659715, -0.00357926], 245s [-0.00069666, -0.00357926, 0.02854618]]) 245s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s Multiply array([ 0.00208999, 0.01073779, -0.08563853]) and array([[ 1., 0., 0.], 245s [ 0., -1., 0.], 245s [ 0., 0., 1.]]) 245s Multiply array([ 0.00208999, -0.01073779, -0.08563853]) and array([0, 0, 3]) 245s Multiply np.complex128(9.89616245235422+0.036j) and 0.7734335061305292 245s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 245s Multiply array([[ 1., 0., 0.], 245s [ 0., -1., 0.], 245s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 245s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 245s Multiply array([0, 0, 3]) and array([ 0.9445, -0.3778, 0.7425]) 245s Multiply 6.283185307179586 and 2.2275 245s Multiply np.complex128(7.6540236227616205+0.02784360622069905j) and (0.14090123193758328+0.9900236577165574j) 245s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 245s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 245s Multiply 4.0 and 1.0 245s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 245s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 245s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 245s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 245s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 245s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 245s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 245s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 245s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 245s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 245s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 245s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 245s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 245s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 245s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 245s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 245s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 245s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 245s Multiply 4.0 and np.complex128(2.474040613088555+0.009j) 245s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 245s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 245s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 245s Multiply -1 and array([0, 0, 3]) 245s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 245s [0., 1., 0.], 245s [0., 0., 1.]]) 245s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 245s Multiply array([ 0., 0., -3.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 245s [ 0.00045859, 0.00408395, -0.00178963], 245s [-0.00069666, -0.00178963, 0.03588662]]) 245s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s Multiply array([ 0.00208999, 0.00536889, -0.10765986]) and array([[1., 0., 0.], 245s [0., 1., 0.], 245s [0., 0., 1.]]) 245s Multiply array([ 0.00208999, 0.00536889, -0.10765986]) and array([0, 0, 3]) 245s Multiply np.complex128(9.89616245235422+0.036j) and 0.7239886357083922 245s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 245s Multiply array([[1., 0., 0.], 245s [0., 1., 0.], 245s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 245s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 245s Multiply array([0, 0, 3]) and array([0.4797, 0.7975, 0.5487]) 245s Multiply 6.283185307179586 and 1.6461 245s Multiply np.complex128(7.164709152628549+0.026063590885502117j) and (-0.6074312988461219-0.7943722157667106j) 245s Multiply -1 and array([0, 0, 3]) 245s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 245s [ 0., 1., 0.], 245s [ 0., 0., -1.]]) 245s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 245s Multiply array([0., 0., 3.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 245s [ 0.00045859, 0.00408395, -0.00178963], 245s [-0.00069666, -0.00178963, 0.03588662]]) 245s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s Multiply array([-0.00208999, -0.00536889, 0.10765986]) and array([[-1., 0., 0.], 245s [ 0., 1., 0.], 245s [ 0., 0., -1.]]) 245s Multiply array([ 0.00208999, -0.00536889, -0.10765986]) and array([0, 0, 3]) 245s Multiply np.complex128(9.89616245235422+0.036j) and 0.7239886357083922 245s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 245s Multiply array([[-1., 0., 0.], 245s [ 0., 1., 0.], 245s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 245s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 245s Multiply array([0, 0, 3]) and array([ 0.0203, 1.2975, -0.5487]) 245s Multiply 6.283185307179586 and -1.6461 245s Multiply np.complex128(7.164709152628549+0.026063590885502117j) and (-0.6074312988461219+0.7943722157667106j) 245s Multiply -1 and array([0, 0, 3]) 245s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 245s [ 0., -1., 0.], 245s [ 0., 0., -1.]]) 245s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 245s Multiply array([0., 0., 3.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 245s [ 0.00045859, 0.00408395, -0.00178963], 245s [-0.00069666, -0.00178963, 0.03588662]]) 245s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s Multiply array([-0.00208999, -0.00536889, 0.10765986]) and array([[-1., 0., 0.], 245s [ 0., -1., 0.], 245s [ 0., 0., -1.]]) 245s Multiply array([ 0.00208999, 0.00536889, -0.10765986]) and array([0, 0, 3]) 245s Multiply np.complex128(9.89616245235422+0.036j) and 0.7239886357083922 245s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 245s Multiply array([[-1., 0., 0.], 245s [ 0., -1., 0.], 245s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 245s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 245s Multiply array([0, 0, 3]) and array([-0.4797, -0.7975, -0.5487]) 245s Multiply 6.283185307179586 and -1.6461 245s Multiply np.complex128(7.164709152628549+0.026063590885502117j) and (-0.6074312988461219+0.7943722157667106j) 245s Multiply -1 and array([0, 0, 3]) 245s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 245s [ 0., -1., 0.], 245s [ 0., 0., 1.]]) 245s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 245s Multiply array([ 0., 0., -3.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 245s [ 0.00045859, 0.00408395, -0.00178963], 245s [-0.00069666, -0.00178963, 0.03588662]]) 245s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s Multiply array([ 0.00208999, 0.00536889, -0.10765986]) and array([[ 1., 0., 0.], 245s [ 0., -1., 0.], 245s [ 0., 0., 1.]]) 245s Multiply array([ 0.00208999, -0.00536889, -0.10765986]) and array([0, 0, 3]) 245s Multiply np.complex128(9.89616245235422+0.036j) and 0.7239886357083922 245s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 245s Multiply array([[ 1., 0., 0.], 245s [ 0., -1., 0.], 245s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 245s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 245s Multiply array([0, 0, 3]) and array([ 0.9797, -0.2975, 0.5487]) 245s Multiply 6.283185307179586 and 1.6461 245s Multiply np.complex128(7.164709152628549+0.026063590885502117j) and (-0.6074312988461219-0.7943722157667106j) 245s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 245s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 245s Multiply 4.0 and 1.0 245s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 245s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 245s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 245s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 245s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 245s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 245s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 245s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 245s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 245s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 245s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 245s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 245s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 245s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 245s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 245s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 245s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 245s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 245s Multiply 4.0 and np.complex128(2.474040613088555+0.009j) 245s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 245s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 245s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 245s Multiply -1 and array([0, 0, 3]) 245s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 245s [0., 1., 0.], 245s [0., 0., 1.]]) 245s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 245s Multiply array([ 0., 0., -3.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 245s [ 0.00076432, 0.0043981 , -0.00071585], 245s [ 0.00208999, -0.00071585, 0.02528376]]) 245s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s Multiply array([-0.00626996, 0.00214756, -0.07585127]) and array([[1., 0., 0.], 245s [0., 1., 0.], 245s [0., 0., 1.]]) 245s Multiply array([-0.00626996, 0.00214756, -0.07585127]) and array([0, 0, 3]) 245s Multiply np.complex128(9.89616245235422+0.036j) and 0.7964795718997826 245s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 245s Multiply array([[1., 0., 0.], 245s [0., 1., 0.], 245s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 245s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 245s Multiply array([0, 0, 3]) and array([0.4549, 0.6092, 0.2873]) 245s Multiply 6.283185307179586 and 0.8619 245s Multiply np.complex128(7.882091233501792+0.028673264588392172j) and (0.6465767771189658-0.7628489177356492j) 245s Multiply -1 and array([0, 0, 3]) 245s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 245s [ 0., 1., 0.], 245s [ 0., 0., -1.]]) 245s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 245s Multiply array([0., 0., 3.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 245s [ 0.00076432, 0.0043981 , -0.00071585], 245s [ 0.00208999, -0.00071585, 0.02528376]]) 245s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s Multiply array([ 0.00626996, -0.00214756, 0.07585127]) and array([[-1., 0., 0.], 245s [ 0., 1., 0.], 245s [ 0., 0., -1.]]) 245s Multiply array([-0.00626996, -0.00214756, -0.07585127]) and array([0, 0, 3]) 245s Multiply np.complex128(9.89616245235422+0.036j) and 0.7964795718997826 245s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 245s Multiply array([[-1., 0., 0.], 245s [ 0., 1., 0.], 245s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 245s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 245s Multiply array([0, 0, 3]) and array([ 0.0451, 1.1092, -0.2873]) 245s Multiply 6.283185307179586 and -0.8619 245s Multiply np.complex128(7.882091233501792+0.028673264588392172j) and (0.6465767771189658+0.7628489177356492j) 245s Multiply -1 and array([0, 0, 3]) 245s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 245s [ 0., -1., 0.], 245s [ 0., 0., -1.]]) 245s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 245s Multiply array([0., 0., 3.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 245s [ 0.00076432, 0.0043981 , -0.00071585], 245s [ 0.00208999, -0.00071585, 0.02528376]]) 245s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s Multiply array([ 0.00626996, -0.00214756, 0.07585127]) and array([[-1., 0., 0.], 245s [ 0., -1., 0.], 245s [ 0., 0., -1.]]) 245s Multiply array([-0.00626996, 0.00214756, -0.07585127]) and array([0, 0, 3]) 245s Multiply np.complex128(9.89616245235422+0.036j) and 0.7964795718997826 245s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 245s Multiply array([[-1., 0., 0.], 245s [ 0., -1., 0.], 245s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 245s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 245s Multiply array([0, 0, 3]) and array([-0.4549, -0.6092, -0.2873]) 245s Multiply 6.283185307179586 and -0.8619 245s Multiply np.complex128(7.882091233501792+0.028673264588392172j) and (0.6465767771189658+0.7628489177356492j) 245s Multiply -1 and array([0, 0, 3]) 245s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 245s [ 0., -1., 0.], 245s [ 0., 0., 1.]]) 245s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 245s Multiply array([ 0., 0., -3.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 245s [ 0.00076432, 0.0043981 , -0.00071585], 245s [ 0.00208999, -0.00071585, 0.02528376]]) 245s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s Multiply array([-0.00626996, 0.00214756, -0.07585127]) and array([[ 1., 0., 0.], 245s [ 0., -1., 0.], 245s [ 0., 0., 1.]]) 245s Multiply array([-0.00626996, -0.00214756, -0.07585127]) and array([0, 0, 3]) 245s Multiply np.complex128(9.89616245235422+0.036j) and 0.7964795718997826 245s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 245s Multiply array([[ 1., 0., 0.], 245s [ 0., -1., 0.], 245s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 245s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 245s Multiply array([0, 0, 3]) and array([ 0.9549, -0.1092, 0.2873]) 245s Multiply 6.283185307179586 and 0.8619 245s Multiply np.complex128(7.882091233501792+0.028673264588392172j) and (0.6465767771189658-0.7628489177356492j) 245s _space_group.multiplicity: is_value True provide_value True value 4 245s Function passed variables array([0, 1, 1]) {'o': np.float64(7.089183774059499), 'c': np.float64(4.937241951340578), 'h': np.float64(0.8251013988543182)} 245s names in cat = {'_atom_site.fract_z_su', '_atom_site.Cartn_y_su', '_atom_site.disorder_assembly', '_atom_site_aniso.B_23_su', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_y', '_atom_site_aniso.U_11_su', '_atom_site.label_component_2', '_atom_site_aniso.B_22', '_atom_site.calc_flag', '_atom_site_aniso.B_13_su', '_atom_site.label_component_6', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_12', '_atom_site_aniso.B_11_su', '_atom_site.Cartn_x_su', '_atom_site.refinement_flags_occupancy', '_atom_site.restraints', '_atom_site_aniso.U_11', '_atom_site.Cartn_z', '_atom_site_aniso.U_12_su', '_atom_site.adp_type', '_atom_site.Cartn_x', '_atom_site_aniso.B_22_su', '_atom_site.occupancy', '_atom_site_aniso.B_13', '_atom_site.Cartn_y', '_atom_site.label_component_1', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_12', '_atom_site_aniso.U_13_su', '_atom_site.label_component_4', '_atom_site.disorder_group', '_atom_site.U_iso_or_equiv', '_atom_site.type_symbol', '_atom_site.calc_attached_atom', '_atom_site.label', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags', '_atom_site.constraints', '_atom_site.chemical_conn_number', '_atom_site.occupancy_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_23', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_23', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.matrix_B', '_atom_site.fract_x', '_atom_site.fract_x_su', '_atom_site_aniso.ratio', '_atom_site.site_symmetry_order', '_atom_site.B_iso_or_equiv', '_atom_site.fract_xyz', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_11', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_13', '_atom_site.tensor_beta', '_atom_site.label_component_3', '_atom_site_aniso.B_33', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.B_12_su', '_atom_site.fract_z', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_0', '_atom_site_aniso.U_22_su', '_atom_site.label_component_5', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Cartn_z_su', '_atom_site.refinement_flags_posn', '_atom_site.attached_hydrogens', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22', '_atom_site.description', '_atom_site.fract_y_su'} 245s names in cat -> ['_atom_site.site_symmetry_multiplicity', '_atom_site.fract_y', '_atom_site_aniso.U_11', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_12', '_atom_site.U_iso_or_equiv', '_atom_site.type_symbol', '_atom_site.label', '_atom_site_aniso.U_23', '_atom_site.fract_x', '_atom_site.fract_xyz', '_atom_site_aniso.U_13', '_atom_site.tensor_beta', '_atom_site.fract_z', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22'] 245s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 245s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 245s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 245s Multiply 4.0 and 1.0 245s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 245s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 245s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 245s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 245s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 245s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 245s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 245s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 245s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 245s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 245s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 245s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 245s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 245s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 245s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 245s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 245s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 245s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089, [0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], (0.047+0.032j)] 245s Multiply 4.0 and np.complex128(7.136183774059499+0.032j) 245s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 245s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 245s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 245s Multiply -1 and array([0, 1, 1]) 245s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 245s [0., 1., 0.], 245s [0., 0., 1.]]) 245s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 245s Multiply array([ 0., -1., -1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 245s [-0.00122291, 0.00518347, -0.00250548], 245s [ 0.00592163, -0.00250548, 0.03507102]]) 245s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s Multiply array([-0.00469872, -0.00267799, -0.03256553]) and array([[1., 0., 0.], 245s [0., 1., 0.], 245s [0., 0., 1.]]) 245s Multiply array([-0.00469872, -0.00267799, -0.03256553]) and array([0, 1, 1]) 245s Multiply np.complex128(28.544735096237996+0.128j) and 0.9653702972323704 245s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 245s Multiply array([[1., 0., 0.], 245s [0., 1., 0.], 245s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 245s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 245s Multiply array([0, 1, 1]) and array([0.5505, 0.6374, 0.1605]) 245s Multiply 6.283185307179586 and 0.7978999999999999 245s Multiply np.complex128(27.55623940427455+0.12356739804574342j) and (0.29644156389506426-0.9550509929817614j) 245s Multiply -1 and array([0, 1, 1]) 245s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 245s [ 0., 1., 0.], 245s [ 0., 0., -1.]]) 245s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 245s Multiply array([ 0., -1., 1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 245s [-0.00122291, 0.00518347, -0.00250548], 245s [ 0.00592163, -0.00250548, 0.03507102]]) 245s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s Multiply array([ 0.00714455, -0.00768896, 0.0375765 ]) and array([[-1., 0., 0.], 245s [ 0., 1., 0.], 245s [ 0., 0., -1.]]) 245s Multiply array([-0.00714455, -0.00768896, -0.0375765 ]) and array([0, 1, 1]) 245s Multiply np.complex128(28.544735096237996+0.128j) and 0.9557437397415288 245s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 245s Multiply array([[-1., 0., 0.], 245s [ 0., 1., 0.], 245s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 245s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 245s Multiply array([0, 1, 1]) and array([-0.0505, 1.1374, -0.1605]) 245s Multiply 6.283185307179586 and 0.9769 245s Multiply np.complex128(27.28145187080977+0.1223351986869157j) and (0.989485438630814-0.14463252309762753j) 245s Multiply -1 and array([0, 1, 1]) 245s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 245s [ 0., -1., 0.], 245s [ 0., 0., -1.]]) 245s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 245s Multiply array([0., 1., 1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 245s [-0.00122291, 0.00518347, -0.00250548], 245s [ 0.00592163, -0.00250548, 0.03507102]]) 245s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s Multiply array([0.00469872, 0.00267799, 0.03256553]) and array([[-1., 0., 0.], 245s [ 0., -1., 0.], 245s [ 0., 0., -1.]]) 245s Multiply array([-0.00469872, -0.00267799, -0.03256553]) and array([0, 1, 1]) 245s Multiply np.complex128(28.544735096237996+0.128j) and 0.9653702972323704 245s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 245s Multiply array([[-1., 0., 0.], 245s [ 0., -1., 0.], 245s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 245s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 245s Multiply array([0, 1, 1]) and array([-0.5505, -0.6374, -0.1605]) 245s Multiply 6.283185307179586 and -0.7978999999999999 245s Multiply np.complex128(27.55623940427455+0.12356739804574342j) and (0.29644156389506426+0.9550509929817614j) 245s Multiply -1 and array([0, 1, 1]) 245s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 245s [ 0., -1., 0.], 245s [ 0., 0., 1.]]) 245s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 245s Multiply array([ 0., 1., -1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 245s [-0.00122291, 0.00518347, -0.00250548], 245s [ 0.00592163, -0.00250548, 0.03507102]]) 245s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s Multiply array([-0.00714455, 0.00768896, -0.0375765 ]) and array([[ 1., 0., 0.], 245s [ 0., -1., 0.], 245s [ 0., 0., 1.]]) 245s Multiply array([-0.00714455, -0.00768896, -0.0375765 ]) and array([0, 1, 1]) 245s Multiply np.complex128(28.544735096237996+0.128j) and 0.9557437397415288 245s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 245s Multiply array([[ 1., 0., 0.], 245s [ 0., -1., 0.], 245s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 245s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 245s Multiply array([0, 1, 1]) and array([ 1.0505, -0.1374, 0.1605]) 245s Multiply 6.283185307179586 and 0.023100000000000037 245s Multiply np.complex128(27.28145187080977+0.1223351986869157j) and (0.989485438630814+0.14463252309762747j) 245s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 245s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 245s Multiply 4.0 and 1.0 245s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 245s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 245s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 245s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 245s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 245s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 245s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 245s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 245s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 245s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 245s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 245s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 245s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 245s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 245s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 245s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 245s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 245s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089, [0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], (0.047+0.032j)] 245s Multiply 4.0 and np.complex128(7.136183774059499+0.032j) 245s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 245s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 245s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 245s Multiply -1 and array([0, 1, 1]) 245s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 245s [0., 1., 0.], 245s [0., 0., 1.]]) 245s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 245s Multiply array([ 0., -1., -1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 245s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 245s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 245s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s Multiply array([-0.00016713, -0.00518347, -0.02691497]) and array([[1., 0., 0.], 245s [0., 1., 0.], 245s [0., 0., 1.]]) 245s Multiply array([-0.00016713, -0.00518347, -0.02691497]) and array([0, 1, 1]) 245s Multiply np.complex128(28.544735096237996+0.128j) and 0.9684112470278164 245s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 245s Multiply array([[1., 0., 0.], 245s [0., 1., 0.], 245s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 245s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 245s Multiply array([0, 1, 1]) and array([0.4009, 0.5162, 0.229 ]) 245s Multiply 6.283185307179586 and 0.7452 245s Multiply np.complex128(27.643042510626515+0.12395663961956051j) and (-0.03015471762085737-0.9995452431006845j) 245s Multiply -1 and array([0, 1, 1]) 245s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 245s [ 0., 1., 0.], 245s [ 0., 0., -1.]]) 245s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 245s Multiply array([ 0., -1., 1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 245s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 245s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 245s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s Multiply array([ 0.00016713, -0.00518347, 0.02691497]) and array([[-1., 0., 0.], 245s [ 0., 1., 0.], 245s [ 0., 0., -1.]]) 245s Multiply array([-0.00016713, -0.00518347, -0.02691497]) and array([0, 1, 1]) 245s Multiply np.complex128(28.544735096237996+0.128j) and 0.9684112470278164 245s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 245s Multiply array([[-1., 0., 0.], 245s [ 0., 1., 0.], 245s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 245s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 245s Multiply array([0, 1, 1]) and array([ 0.0991, 1.0162, -0.229 ]) 245s Multiply 6.283185307179586 and 0.7872 245s Multiply np.complex128(27.643042510626515+0.12395663961956051j) and (0.23161207609990628-0.9728082268385128j) 245s Multiply -1 and array([0, 1, 1]) 245s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 245s [ 0., -1., 0.], 245s [ 0., 0., -1.]]) 245s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 245s Multiply array([0., 1., 1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 245s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 245s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 245s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s Multiply array([0.00016713, 0.00518347, 0.02691497]) and array([[-1., 0., 0.], 245s [ 0., -1., 0.], 245s [ 0., 0., -1.]]) 245s Multiply array([-0.00016713, -0.00518347, -0.02691497]) and array([0, 1, 1]) 245s Multiply np.complex128(28.544735096237996+0.128j) and 0.9684112470278164 245s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 245s Multiply array([[-1., 0., 0.], 245s [ 0., -1., 0.], 245s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 245s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 245s Multiply array([0, 1, 1]) and array([-0.4009, -0.5162, -0.229 ]) 245s Multiply 6.283185307179586 and -0.7452 245s Multiply np.complex128(27.643042510626515+0.12395663961956051j) and (-0.03015471762085737+0.9995452431006845j) 245s Multiply -1 and array([0, 1, 1]) 245s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 245s [ 0., -1., 0.], 245s [ 0., 0., 1.]]) 245s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 245s Multiply array([ 0., 1., -1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 245s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 245s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 245s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s Multiply array([-0.00016713, 0.00518347, -0.02691497]) and array([[ 1., 0., 0.], 245s [ 0., -1., 0.], 245s [ 0., 0., 1.]]) 245s Multiply array([-0.00016713, -0.00518347, -0.02691497]) and array([0, 1, 1]) 245s Multiply np.complex128(28.544735096237996+0.128j) and 0.9684112470278164 245s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 245s Multiply array([[ 1., 0., 0.], 245s [ 0., -1., 0.], 245s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 245s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 245s Multiply array([0, 1, 1]) and array([ 0.9009, -0.0162, 0.229 ]) 245s Multiply 6.283185307179586 and 0.21280000000000002 245s Multiply np.complex128(27.643042510626515+0.12395663961956051j) and (0.2316120760999063+0.9728082268385128j) 245s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 245s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 245s Multiply 4.0 and 1.0 245s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 245s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 245s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 245s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 245s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 245s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 245s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 245s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 245s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 245s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 245s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 245s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 245s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 245s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 245s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 245s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 245s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 245s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089, [0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], (0.047+0.032j)] 245s Multiply 4.0 and np.complex128(7.136183774059499+0.032j) 245s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 245s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 245s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 245s Multiply -1 and array([0, 1, 1]) 245s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 245s [0., 1., 0.], 245s [0., 0., 1.]]) 245s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 245s Multiply array([ 0., -1., -1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 245s [-0.00045859, 0.00518347, -0.00250548], 245s [ 0.00626996, -0.00250548, 0.05219872]]) 245s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s Multiply array([-0.00581137, -0.00267799, -0.04969324]) and array([[1., 0., 0.], 245s [0., 1., 0.], 245s [0., 0., 1.]]) 245s Multiply array([-0.00581137, -0.00267799, -0.04969324]) and array([0, 1, 1]) 245s Multiply np.complex128(28.544735096237996+0.128j) and 0.9489765141100168 245s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 245s Multiply array([[1., 0., 0.], 245s [0., 1., 0.], 245s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 245s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 245s Multiply array([0, 1, 1]) and array([0.2501, 0.5707, 0.6014]) 245s Multiply 6.283185307179586 and 1.1721 245s Multiply np.complex128(27.08828320782179+0.12146899380608216j) and (0.47014947936152074+0.8825868042612528j) 245s Multiply -1 and array([0, 1, 1]) 245s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 245s [ 0., 1., 0.], 245s [ 0., 0., -1.]]) 245s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 245s Multiply array([ 0., -1., 1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 245s [-0.00045859, 0.00518347, -0.00250548], 245s [ 0.00626996, -0.00250548, 0.05219872]]) 245s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s Multiply array([ 0.00672856, -0.00768896, 0.0547042 ]) and array([[-1., 0., 0.], 245s [ 0., 1., 0.], 245s [ 0., 0., -1.]]) 245s Multiply array([-0.00672856, -0.00768896, -0.0547042 ]) and array([0, 1, 1]) 245s Multiply np.complex128(28.544735096237996+0.128j) and 0.9395134334696358 245s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 245s Multiply array([[-1., 0., 0.], 245s [ 0., 1., 0.], 245s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 245s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 245s Multiply array([0, 1, 1]) and array([ 0.2499, 1.0707, -0.6014]) 245s Multiply 6.283185307179586 and 0.46929999999999994 245s Multiply np.complex128(26.818162077747775+0.12025771948411339j) and (-0.981453606444414+0.19169981324261437j) 245s Multiply -1 and array([0, 1, 1]) 245s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 245s [ 0., -1., 0.], 245s [ 0., 0., -1.]]) 245s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 245s Multiply array([0., 1., 1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 245s [-0.00045859, 0.00518347, -0.00250548], 245s [ 0.00626996, -0.00250548, 0.05219872]]) 245s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s Multiply array([0.00581137, 0.00267799, 0.04969324]) and array([[-1., 0., 0.], 245s [ 0., -1., 0.], 245s [ 0., 0., -1.]]) 245s Multiply array([-0.00581137, -0.00267799, -0.04969324]) and array([0, 1, 1]) 245s Multiply np.complex128(28.544735096237996+0.128j) and 0.9489765141100168 245s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 245s Multiply array([[-1., 0., 0.], 245s [ 0., -1., 0.], 245s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 245s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 245s Multiply array([0, 1, 1]) and array([-0.2501, -0.5707, -0.6014]) 245s Multiply 6.283185307179586 and -1.1721 245s Multiply np.complex128(27.08828320782179+0.12146899380608216j) and (0.47014947936152074-0.8825868042612528j) 245s Multiply -1 and array([0, 1, 1]) 245s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 245s [ 0., -1., 0.], 245s [ 0., 0., 1.]]) 245s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 245s Multiply array([ 0., 1., -1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 245s [-0.00045859, 0.00518347, -0.00250548], 245s [ 0.00626996, -0.00250548, 0.05219872]]) 245s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s Multiply array([-0.00672856, 0.00768896, -0.0547042 ]) and array([[ 1., 0., 0.], 245s [ 0., -1., 0.], 245s [ 0., 0., 1.]]) 245s Multiply array([-0.00672856, -0.00768896, -0.0547042 ]) and array([0, 1, 1]) 245s Multiply np.complex128(28.544735096237996+0.128j) and 0.9395134334696358 245s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 245s Multiply array([[ 1., 0., 0.], 245s [ 0., -1., 0.], 245s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 245s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 245s Multiply array([0, 1, 1]) and array([ 0.7501, -0.0707, 0.6014]) 245s Multiply 6.283185307179586 and 0.5307000000000001 245s Multiply np.complex128(26.818162077747775+0.12025771948411339j) and (-0.981453606444414-0.19169981324261415j) 245s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 245s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 245s Multiply 4.0 and 1.0 245s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 245s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 245s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 245s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 245s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 245s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 245s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 245s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 245s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 245s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 245s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 245s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 245s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 245s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 245s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 245s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 245s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 245s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 245s Multiply 4.0 and np.complex128(4.954241951340578+0.009j) 245s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 245s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 245s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 245s Multiply -1 and array([0, 1, 1]) 245s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 245s [0., 1., 0.], 245s [0., 0., 1.]]) 245s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 245s Multiply array([ 0., -1., -1.]) and array([[ 0.00416546, 0. , 0.00174166], 245s [ 0. , 0.0056547 , -0.0014317 ], 245s [ 0.00174166, -0.0014317 , 0.01875892]]) 245s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s Multiply array([-0.00174166, -0.00422299, -0.01732721]) and array([[1., 0., 0.], 245s [0., 1., 0.], 245s [0., 0., 1.]]) 245s Multiply array([-0.00174166, -0.00422299, -0.01732721]) and array([0, 1, 1]) 245s Multiply np.complex128(19.816967805362314+0.036j) and 0.9786803411779742 245s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 245s Multiply array([[1., 0., 0.], 245s [0., 1., 0.], 245s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 245s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 245s Multiply array([0, 1, 1]) and array([0.417 , 0.693 , 0.4954]) 245s Multiply 6.283185307179586 and 1.1884 245s Multiply np.complex128(19.39447681286492+0.03523249228240707j) and (0.3774529259182519+0.9260287731575897j) 245s Multiply -1 and array([0, 1, 1]) 245s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 245s [ 0., 1., 0.], 245s [ 0., 0., -1.]]) 245s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 245s Multiply array([ 0., -1., 1.]) and array([[ 0.00416546, 0. , 0.00174166], 245s [ 0. , 0.0056547 , -0.0014317 ], 245s [ 0.00174166, -0.0014317 , 0.01875892]]) 245s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s Multiply array([ 0.00174166, -0.0070864 , 0.02019062]) and array([[-1., 0., 0.], 245s [ 0., 1., 0.], 245s [ 0., 0., -1.]]) 245s Multiply array([-0.00174166, -0.0070864 , -0.02019062]) and array([0, 1, 1]) 245s Multiply np.complex128(19.816967805362314+0.036j) and 0.9730916341856838 245s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 245s Multiply array([[-1., 0., 0.], 245s [ 0., 1., 0.], 245s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 245s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 245s Multiply array([0, 1, 1]) and array([ 0.083 , 1.193 , -0.4954]) 245s Multiply 6.283185307179586 and 0.6976 245s Multiply np.complex128(19.283725586325097+0.035031298830684614j) and (-0.32332291133593644-0.946288695380672j) 245s Multiply -1 and array([0, 1, 1]) 245s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 245s [ 0., -1., 0.], 245s [ 0., 0., -1.]]) 245s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 245s Multiply array([0., 1., 1.]) and array([[ 0.00416546, 0. , 0.00174166], 245s [ 0. , 0.0056547 , -0.0014317 ], 245s [ 0.00174166, -0.0014317 , 0.01875892]]) 245s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s Multiply array([0.00174166, 0.00422299, 0.01732721]) and array([[-1., 0., 0.], 245s [ 0., -1., 0.], 245s [ 0., 0., -1.]]) 245s Multiply array([-0.00174166, -0.00422299, -0.01732721]) and array([0, 1, 1]) 245s Multiply np.complex128(19.816967805362314+0.036j) and 0.9786803411779742 245s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 245s Multiply array([[-1., 0., 0.], 245s [ 0., -1., 0.], 245s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 245s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 245s Multiply array([0, 1, 1]) and array([-0.417 , -0.693 , -0.4954]) 245s Multiply 6.283185307179586 and -1.1884 245s Multiply np.complex128(19.39447681286492+0.03523249228240707j) and (0.3774529259182519-0.9260287731575897j) 245s Multiply -1 and array([0, 1, 1]) 245s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 245s [ 0., -1., 0.], 245s [ 0., 0., 1.]]) 245s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 245s Multiply array([ 0., 1., -1.]) and array([[ 0.00416546, 0. , 0.00174166], 245s [ 0. , 0.0056547 , -0.0014317 ], 245s [ 0.00174166, -0.0014317 , 0.01875892]]) 245s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s Multiply array([-0.00174166, 0.0070864 , -0.02019062]) and array([[ 1., 0., 0.], 245s [ 0., -1., 0.], 245s [ 0., 0., 1.]]) 245s Multiply array([-0.00174166, -0.0070864 , -0.02019062]) and array([0, 1, 1]) 245s Multiply np.complex128(19.816967805362314+0.036j) and 0.9730916341856838 245s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 245s Multiply array([[ 1., 0., 0.], 245s [ 0., -1., 0.], 245s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 245s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 245s Multiply array([0, 1, 1]) and array([ 0.917 , -0.193 , 0.4954]) 245s Multiply 6.283185307179586 and 0.30240000000000006 245s Multiply np.complex128(19.283725586325097+0.035031298830684614j) and (-0.3233229113359368+0.9462886953806718j) 245s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 245s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 245s Multiply 4.0 and 1.0 245s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 245s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 245s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 245s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 245s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 245s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 245s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 245s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 245s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 245s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 245s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 245s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 245s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 245s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 245s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 245s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 245s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 245s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 245s Multiply 4.0 and np.complex128(4.954241951340578+0.009j) 245s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 245s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 245s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 245s Multiply -1 and array([0, 1, 1]) 245s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 245s [0., 1., 0.], 245s [0., 0., 1.]]) 245s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 245s Multiply array([ 0., -1., -1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 245s [ 0.00045859, 0.0050264 , -0.00250548], 245s [ 0.00104499, -0.00250548, 0.02854618]]) 245s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s Multiply array([-0.00150359, -0.00252092, -0.02604069]) and array([[1., 0., 0.], 245s [0., 1., 0.], 245s [0., 0., 1.]]) 245s Multiply array([-0.00150359, -0.00252092, -0.02604069]) and array([0, 1, 1]) 245s Multiply np.complex128(19.816967805362314+0.036j) and 0.9718424185580988 245s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 245s Multiply array([[1., 0., 0.], 245s [0., 1., 0.], 245s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 245s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 245s Multiply array([0, 1, 1]) and array([0.3145, 0.6704, 0.6425]) 245s Multiply 6.283185307179586 and 1.3129 245s Multiply np.complex128(19.258969920451293+0.03498632706809156j) and (-0.38500418382406487+0.9229148272933779j) 245s Multiply -1 and array([0, 1, 1]) 245s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 245s [ 0., 1., 0.], 245s [ 0., 0., -1.]]) 245s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 245s Multiply array([ 0., -1., 1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 245s [ 0.00045859, 0.0050264 , -0.00250548], 245s [ 0.00104499, -0.00250548, 0.02854618]]) 245s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s Multiply array([ 0.0005864 , -0.00753188, 0.03105166]) and array([[-1., 0., 0.], 245s [ 0., 1., 0.], 245s [ 0., 0., -1.]]) 245s Multiply array([-0.0005864 , -0.00753188, -0.03105166]) and array([0, 1, 1]) 245s Multiply np.complex128(19.816967805362314+0.036j) and 0.9621513218451488 245s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 245s Multiply array([[-1., 0., 0.], 245s [ 0., 1., 0.], 245s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 245s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 245s Multiply array([0, 1, 1]) and array([ 0.1855, 1.1704, -0.6425]) 245s Multiply 6.283185307179586 and 0.5278999999999999 245s Multiply np.complex128(19.066921768892108+0.034637447586425354j) and (-0.9846741104080234-0.17440440445174446j) 245s Multiply -1 and array([0, 1, 1]) 245s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 245s [ 0., -1., 0.], 245s [ 0., 0., -1.]]) 245s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 245s Multiply array([0., 1., 1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 245s [ 0.00045859, 0.0050264 , -0.00250548], 245s [ 0.00104499, -0.00250548, 0.02854618]]) 245s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s Multiply array([0.00150359, 0.00252092, 0.02604069]) and array([[-1., 0., 0.], 245s [ 0., -1., 0.], 245s [ 0., 0., -1.]]) 245s Multiply array([-0.00150359, -0.00252092, -0.02604069]) and array([0, 1, 1]) 245s Multiply np.complex128(19.816967805362314+0.036j) and 0.9718424185580988 245s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 245s Multiply array([[-1., 0., 0.], 245s [ 0., -1., 0.], 245s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 245s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 245s Multiply array([0, 1, 1]) and array([-0.3145, -0.6704, -0.6425]) 245s Multiply 6.283185307179586 and -1.3129 245s Multiply np.complex128(19.258969920451293+0.03498632706809156j) and (-0.38500418382406487-0.9229148272933779j) 245s Multiply -1 and array([0, 1, 1]) 245s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 245s [ 0., -1., 0.], 245s [ 0., 0., 1.]]) 245s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 245s Multiply array([ 0., 1., -1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 245s [ 0.00045859, 0.0050264 , -0.00250548], 245s [ 0.00104499, -0.00250548, 0.02854618]]) 245s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s Multiply array([-0.0005864 , 0.00753188, -0.03105166]) and array([[ 1., 0., 0.], 245s [ 0., -1., 0.], 245s [ 0., 0., 1.]]) 245s Multiply array([-0.0005864 , -0.00753188, -0.03105166]) and array([0, 1, 1]) 245s Multiply np.complex128(19.816967805362314+0.036j) and 0.9621513218451488 245s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 245s Multiply array([[ 1., 0., 0.], 245s [ 0., -1., 0.], 245s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 245s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 245s Multiply array([0, 1, 1]) and array([ 0.8145, -0.1704, 0.6425]) 245s Multiply 6.283185307179586 and 0.47209999999999996 245s Multiply np.complex128(19.066921768892108+0.034637447586425354j) and (-0.9846741104080233+0.17440440445174513j) 245s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 245s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 245s Multiply 4.0 and 1.0 245s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 245s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 245s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 245s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 245s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 245s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 245s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 245s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 245s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 245s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 245s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 245s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 245s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 245s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 245s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 245s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 245s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 245s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 245s Multiply 4.0 and np.complex128(4.954241951340578+0.009j) 245s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 245s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 245s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 245s Multiply -1 and array([0, 1, 1]) 245s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 245s [0., 1., 0.], 245s [0., 0., 1.]]) 245s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 245s Multiply array([ 0., -1., -1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 245s [ 0.00168151, 0.00644007, -0.00357926], 245s [ 0.00104499, -0.00357926, 0.02854618]]) 245s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s Multiply array([-0.0027265 , -0.00286081, -0.02496691]) and array([[1., 0., 0.], 245s [0., 1., 0.], 245s [0., 0., 1.]]) 245s Multiply array([-0.0027265 , -0.00286081, -0.02496691]) and array([0, 1, 1]) 245s Multiply np.complex128(19.816967805362314+0.036j) and 0.972555898138409 245s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 245s Multiply array([[1., 0., 0.], 245s [0., 1., 0.], 245s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 245s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 245s Multiply array([0, 1, 1]) and array([0.2789, 0.7488, 0.8378]) 245s Multiply 6.283185307179586 and 1.5866 245s Multiply np.complex128(19.27310892232408+0.03501201233298272j) and (-0.8555811757594806-0.5176686697937444j) 245s Multiply -1 and array([0, 1, 1]) 245s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 245s [ 0., 1., 0.], 245s [ 0., 0., -1.]]) 245s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 245s Multiply array([ 0., -1., 1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 245s [ 0.00168151, 0.00644007, -0.00357926], 245s [ 0.00104499, -0.00357926, 0.02854618]]) 245s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s Multiply array([-0.00063651, -0.01001934, 0.03212544]) and array([[-1., 0., 0.], 245s [ 0., 1., 0.], 245s [ 0., 0., -1.]]) 245s Multiply array([ 0.00063651, -0.01001934, -0.03212544]) and array([0, 1, 1]) 245s Multiply np.complex128(19.816967805362314+0.036j) and 0.958730971732089 245s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 245s Multiply array([[-1., 0., 0.], 245s [ 0., 1., 0.], 245s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 245s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 245s Multiply array([0, 1, 1]) and array([ 0.2211, 1.2488, -0.8378]) 245s Multiply 6.283185307179586 and 0.41100000000000014 245s Multiply np.complex128(18.999140800818534+0.0345143149823552j) and (-0.8476779360850837+0.5305111843067333j) 245s Multiply -1 and array([0, 1, 1]) 245s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 245s [ 0., -1., 0.], 245s [ 0., 0., -1.]]) 245s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 245s Multiply array([0., 1., 1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 245s [ 0.00168151, 0.00644007, -0.00357926], 245s [ 0.00104499, -0.00357926, 0.02854618]]) 245s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s Multiply array([0.0027265 , 0.00286081, 0.02496691]) and array([[-1., 0., 0.], 245s [ 0., -1., 0.], 245s [ 0., 0., -1.]]) 245s Multiply array([-0.0027265 , -0.00286081, -0.02496691]) and array([0, 1, 1]) 245s Multiply np.complex128(19.816967805362314+0.036j) and 0.972555898138409 245s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 245s Multiply array([[-1., 0., 0.], 245s [ 0., -1., 0.], 245s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 245s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 245s Multiply array([0, 1, 1]) and array([-0.2789, -0.7488, -0.8378]) 245s Multiply 6.283185307179586 and -1.5866 245s Multiply np.complex128(19.27310892232408+0.03501201233298272j) and (-0.8555811757594806+0.5176686697937444j) 245s Multiply -1 and array([0, 1, 1]) 245s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 245s [ 0., -1., 0.], 245s [ 0., 0., 1.]]) 245s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 245s Multiply array([ 0., 1., -1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 245s [ 0.00168151, 0.00644007, -0.00357926], 245s [ 0.00104499, -0.00357926, 0.02854618]]) 245s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s Multiply array([ 0.00063651, 0.01001934, -0.03212544]) and array([[ 1., 0., 0.], 245s [ 0., -1., 0.], 245s [ 0., 0., 1.]]) 245s Multiply array([ 0.00063651, -0.01001934, -0.03212544]) and array([0, 1, 1]) 245s Multiply np.complex128(19.816967805362314+0.036j) and 0.958730971732089 245s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 245s Multiply array([[ 1., 0., 0.], 245s [ 0., -1., 0.], 245s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 245s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 245s Multiply array([0, 1, 1]) and array([ 0.7789, -0.2488, 0.8378]) 245s Multiply 6.283185307179586 and 0.589 245s Multiply np.complex128(18.999140800818534+0.0345143149823552j) and (-0.8476779360850834-0.5305111843067338j) 245s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 245s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 245s Multiply 4.0 and 1.0 245s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 245s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 245s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 245s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 245s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 245s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 245s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 245s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 245s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 245s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 245s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 245s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 245s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 245s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 245s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 245s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 245s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 245s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 245s Multiply 4.0 and np.complex128(4.954241951340578+0.009j) 245s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 245s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 245s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 245s Multiply -1 and array([0, 1, 1]) 245s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 245s [0., 1., 0.], 245s [0., 0., 1.]]) 245s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 245s Multiply array([ 0., -1., -1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 245s [ 0.0021401 , 0.00534055, -0.00357926], 245s [-0.00208999, -0.00357926, 0.03670223]]) 245s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s Multiply array([-5.01124386e-05, -1.76128789e-03, -3.31229636e-02]) and array([[1., 0., 0.], 245s [0., 1., 0.], 245s [0., 0., 1.]]) 245s Multiply array([-5.01124386e-05, -1.76128789e-03, -3.31229636e-02]) and array([0, 1, 1]) 245s Multiply np.complex128(19.816967805362314+0.036j) and 0.9657171901190778 245s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 245s Multiply array([[1., 0., 0.], 245s [0., 1., 0.], 245s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 245s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 245s Multiply array([0, 1, 1]) and array([0.3417, 0.8529, 0.8859]) 245s Multiply 6.283185307179586 and 1.7388 245s Multiply np.complex128(19.13758646567472+0.0347658188442868j) and (-0.07031360770530552-0.9975249353131301j) 245s Multiply -1 and array([0, 1, 1]) 245s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 245s [ 0., 1., 0.], 245s [ 0., 0., -1.]]) 245s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 245s Multiply array([ 0., -1., 1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 245s [ 0.0021401 , 0.00534055, -0.00357926], 245s [-0.00208999, -0.00357926, 0.03670223]]) 245s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s Multiply array([-0.00423009, -0.00891981, 0.04028149]) and array([[-1., 0., 0.], 245s [ 0., 1., 0.], 245s [ 0., 0., -1.]]) 245s Multiply array([ 0.00423009, -0.00891981, -0.04028149]) and array([0, 1, 1]) 245s Multiply np.complex128(19.816967805362314+0.036j) and 0.9519894762588565 245s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 245s Multiply array([[-1., 0., 0.], 245s [ 0., 1., 0.], 245s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 245s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 245s Multiply array([0, 1, 1]) and array([ 0.1583, 1.3529, -0.8859]) 245s Multiply 6.283185307179586 and 0.46699999999999997 245s Multiply np.complex128(18.86554480206549+0.034271621145318835j) and (-0.9785809043254721+0.2058626087698814j) 245s Multiply -1 and array([0, 1, 1]) 245s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 245s [ 0., -1., 0.], 245s [ 0., 0., -1.]]) 245s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 245s Multiply array([0., 1., 1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 245s [ 0.0021401 , 0.00534055, -0.00357926], 245s [-0.00208999, -0.00357926, 0.03670223]]) 245s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s Multiply array([5.01124386e-05, 1.76128789e-03, 3.31229636e-02]) and array([[-1., 0., 0.], 245s [ 0., -1., 0.], 245s [ 0., 0., -1.]]) 245s Multiply array([-5.01124386e-05, -1.76128789e-03, -3.31229636e-02]) and array([0, 1, 1]) 245s Multiply np.complex128(19.816967805362314+0.036j) and 0.9657171901190778 245s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 245s Multiply array([[-1., 0., 0.], 245s [ 0., -1., 0.], 245s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 245s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 245s Multiply array([0, 1, 1]) and array([-0.3417, -0.8529, -0.8859]) 245s Multiply 6.283185307179586 and -1.7388 245s Multiply np.complex128(19.13758646567472+0.0347658188442868j) and (-0.07031360770530552+0.9975249353131301j) 245s Multiply -1 and array([0, 1, 1]) 245s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 245s [ 0., -1., 0.], 245s [ 0., 0., 1.]]) 245s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 245s Multiply array([ 0., 1., -1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 245s [ 0.0021401 , 0.00534055, -0.00357926], 245s [-0.00208999, -0.00357926, 0.03670223]]) 245s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s Multiply array([ 0.00423009, 0.00891981, -0.04028149]) and array([[ 1., 0., 0.], 245s [ 0., -1., 0.], 245s [ 0., 0., 1.]]) 245s Multiply array([ 0.00423009, -0.00891981, -0.04028149]) and array([0, 1, 1]) 245s Multiply np.complex128(19.816967805362314+0.036j) and 0.9519894762588565 245s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 245s Multiply array([[ 1., 0., 0.], 245s [ 0., -1., 0.], 245s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 245s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 245s Multiply array([0, 1, 1]) and array([ 0.8417, -0.3529, 0.8859]) 245s Multiply 6.283185307179586 and 0.533 245s Multiply np.complex128(18.86554480206549+0.034271621145318835j) and (-0.9785809043254722-0.2058626087698812j) 245s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 245s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 245s Multiply 4.0 and 1.0 245s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 245s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 245s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 245s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 245s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 245s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 245s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 245s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 245s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 245s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 245s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 245s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 245s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 245s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 245s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 245s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 245s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 245s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 245s Multiply 4.0 and np.complex128(4.954241951340578+0.009j) 245s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 245s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 245s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 245s Multiply -1 and array([0, 1, 1]) 245s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 245s [0., 1., 0.], 245s [0., 0., 1.]]) 245s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 245s Multiply array([ 0., -1., -1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 245s [ 0.00168151, 0.00659715, -0.00357926], 245s [-0.00069666, -0.00357926, 0.02854618]]) 245s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s Multiply array([-0.00098484, -0.00301789, -0.02496691]) and array([[1., 0., 0.], 245s [0., 1., 0.], 245s [0., 0., 1.]]) 245s Multiply array([-0.00098484, -0.00301789, -0.02496691]) and array([0, 1, 1]) 245s Multiply np.complex128(19.816967805362314+0.036j) and 0.972403145927135 245s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 245s Multiply array([[1., 0., 0.], 245s [0., 1., 0.], 245s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 245s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 245s Multiply array([0, 1, 1]) and array([0.4445, 0.8778, 0.7425]) 245s Multiply 6.283185307179586 and 1.6203 245s Multiply np.complex128(19.270081836671064+0.03500651325337686j) and (-0.7276769922567357-0.6859199624884748j) 245s Multiply -1 and array([0, 1, 1]) 245s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 245s [ 0., 1., 0.], 245s [ 0., 0., -1.]]) 245s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 245s Multiply array([ 0., -1., 1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 245s [ 0.00168151, 0.00659715, -0.00357926], 245s [-0.00069666, -0.00357926, 0.02854618]]) 245s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s Multiply array([-0.00237817, -0.01017641, 0.03212544]) and array([[-1., 0., 0.], 245s [ 0., 1., 0.], 245s [ 0., 0., -1.]]) 245s Multiply array([ 0.00237817, -0.01017641, -0.03212544]) and array([0, 1, 1]) 245s Multiply np.complex128(19.816967805362314+0.036j) and 0.9585803909004582 245s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 245s Multiply array([[-1., 0., 0.], 245s [ 0., 1., 0.], 245s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 245s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 245s Multiply array([0, 1, 1]) and array([ 0.0555, 1.3778, -0.7425]) 245s Multiply 6.283185307179586 and 0.6353000000000001 245s Multiply np.complex128(18.996156745326+0.034508894072416495j) and (-0.6598967652662869-0.751356279797468j) 245s Multiply -1 and array([0, 1, 1]) 245s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 245s [ 0., -1., 0.], 245s [ 0., 0., -1.]]) 245s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 245s Multiply array([0., 1., 1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 245s [ 0.00168151, 0.00659715, -0.00357926], 245s [-0.00069666, -0.00357926, 0.02854618]]) 245s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s Multiply array([0.00098484, 0.00301789, 0.02496691]) and array([[-1., 0., 0.], 245s [ 0., -1., 0.], 245s [ 0., 0., -1.]]) 245s Multiply array([-0.00098484, -0.00301789, -0.02496691]) and array([0, 1, 1]) 245s Multiply np.complex128(19.816967805362314+0.036j) and 0.972403145927135 245s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 245s Multiply array([[-1., 0., 0.], 245s [ 0., -1., 0.], 245s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 245s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 245s Multiply array([0, 1, 1]) and array([-0.4445, -0.8778, -0.7425]) 245s Multiply 6.283185307179586 and -1.6203 245s Multiply np.complex128(19.270081836671064+0.03500651325337686j) and (-0.7276769922567357+0.6859199624884748j) 245s Multiply -1 and array([0, 1, 1]) 245s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 245s [ 0., -1., 0.], 245s [ 0., 0., 1.]]) 245s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 245s Multiply array([ 0., 1., -1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 245s [ 0.00168151, 0.00659715, -0.00357926], 245s [-0.00069666, -0.00357926, 0.02854618]]) 245s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s Multiply array([ 0.00237817, 0.01017641, -0.03212544]) and array([[ 1., 0., 0.], 245s [ 0., -1., 0.], 245s [ 0., 0., 1.]]) 245s Multiply array([ 0.00237817, -0.01017641, -0.03212544]) and array([0, 1, 1]) 245s Multiply np.complex128(19.816967805362314+0.036j) and 0.9585803909004582 245s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 245s Multiply array([[ 1., 0., 0.], 245s [ 0., -1., 0.], 245s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 245s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 245s Multiply array([0, 1, 1]) and array([ 0.9445, -0.3778, 0.7425]) 245s Multiply 6.283185307179586 and 0.3647 245s Multiply np.complex128(18.996156745326+0.034508894072416495j) and (-0.659896765266287+0.7513562797974679j) 245s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 245s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 245s Multiply 4.0 and 1.0 245s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 245s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 245s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 245s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 245s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 245s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 245s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 245s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 245s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 245s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 245s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 245s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 245s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 245s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 245s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 245s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 245s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 245s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 245s Multiply 4.0 and np.complex128(4.954241951340578+0.009j) 245s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 245s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 245s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 245s Multiply -1 and array([0, 1, 1]) 245s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 245s [0., 1., 0.], 245s [0., 0., 1.]]) 245s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 245s Multiply array([ 0., -1., -1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 245s [ 0.00045859, 0.00408395, -0.00178963], 245s [-0.00069666, -0.00178963, 0.03588662]]) 245s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 245s Multiply array([ 0.00023807, -0.00229432, -0.03409699]) and array([[1., 0., 0.], 245s [0., 1., 0.], 245s [0., 0., 1.]]) 246s Multiply array([ 0.00023807, -0.00229432, -0.03409699]) and array([0, 1, 1]) 246s Multiply np.complex128(19.816967805362314+0.036j) and 0.9642628955422949 246s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 246s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 246s Multiply array([[1., 0., 0.], 246s [0., 1., 0.], 246s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 246s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 246s Multiply array([0, 1, 1]) and array([0.4797, 0.7975, 0.5487]) 246s Multiply 6.283185307179586 and 1.3462 246s Multiply np.complex128(19.1087667568671+0.034713464239522616j) and (-0.5683033825403164+0.8228190963955776j) 246s Multiply -1 and array([0, 1, 1]) 246s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 246s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 246s [ 0., 1., 0.], 246s [ 0., 0., -1.]]) 246s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 246s Multiply array([ 0., -1., 1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 246s [ 0.00045859, 0.00408395, -0.00178963], 246s [-0.00069666, -0.00178963, 0.03588662]]) 246s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 246s Multiply array([-0.00115526, -0.00587358, 0.03767625]) and array([[-1., 0., 0.], 246s [ 0., 1., 0.], 246s [ 0., 0., -1.]]) 246s Multiply array([ 0.00115526, -0.00587358, -0.03767625]) and array([0, 1, 1]) 246s Multiply np.complex128(19.816967805362314+0.036j) and 0.9573848446048031 246s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 246s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 246s Multiply array([[-1., 0., 0.], 246s [ 0., 1., 0.], 246s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 246s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 246s Multiply array([0, 1, 1]) and array([ 0.0203, 1.2975, -0.5487]) 246s Multiply 6.283185307179586 and 0.7487999999999999 246s Multiply np.complex128(18.972464642875185+0.03446585440577291j) and (-0.00753975093035805-0.999971575673983j) 246s Multiply -1 and array([0, 1, 1]) 246s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 246s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 246s [ 0., -1., 0.], 246s [ 0., 0., -1.]]) 246s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 246s Multiply array([0., 1., 1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 246s [ 0.00045859, 0.00408395, -0.00178963], 246s [-0.00069666, -0.00178963, 0.03588662]]) 246s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 246s Multiply array([-0.00023807, 0.00229432, 0.03409699]) and array([[-1., 0., 0.], 246s [ 0., -1., 0.], 246s [ 0., 0., -1.]]) 246s Multiply array([ 0.00023807, -0.00229432, -0.03409699]) and array([0, 1, 1]) 246s Multiply np.complex128(19.816967805362314+0.036j) and 0.9642628955422949 246s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 246s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 246s Multiply array([[-1., 0., 0.], 246s [ 0., -1., 0.], 246s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 246s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 246s Multiply array([0, 1, 1]) and array([-0.4797, -0.7975, -0.5487]) 246s Multiply 6.283185307179586 and -1.3462 246s Multiply np.complex128(19.1087667568671+0.034713464239522616j) and (-0.5683033825403164-0.8228190963955776j) 246s Multiply -1 and array([0, 1, 1]) 246s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 246s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 246s [ 0., -1., 0.], 246s [ 0., 0., 1.]]) 246s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 246s Multiply array([ 0., 1., -1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 246s [ 0.00045859, 0.00408395, -0.00178963], 246s [-0.00069666, -0.00178963, 0.03588662]]) 246s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 246s Multiply array([ 0.00115526, 0.00587358, -0.03767625]) and array([[ 1., 0., 0.], 246s [ 0., -1., 0.], 246s [ 0., 0., 1.]]) 246s Multiply array([ 0.00115526, -0.00587358, -0.03767625]) and array([0, 1, 1]) 246s Multiply np.complex128(19.816967805362314+0.036j) and 0.9573848446048031 246s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 246s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 246s Multiply array([[ 1., 0., 0.], 246s [ 0., -1., 0.], 246s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 246s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 246s Multiply array([0, 1, 1]) and array([ 0.9797, -0.2975, 0.5487]) 246s Multiply 6.283185307179586 and 0.2512 246s Multiply np.complex128(18.972464642875185+0.03446585440577291j) and (-0.007539750930356917+0.999971575673983j) 246s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 246s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 246s Multiply 4.0 and 1.0 246s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 246s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 246s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 246s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 246s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 246s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 246s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 246s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 246s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 246s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 246s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 246s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 246s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 246s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 246s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 246s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 246s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 246s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 246s Multiply 4.0 and np.complex128(4.954241951340578+0.009j) 246s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 246s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 246s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 246s Multiply -1 and array([0, 1, 1]) 246s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 246s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 246s [0., 1., 0.], 246s [0., 0., 1.]]) 246s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 246s Multiply array([ 0., -1., -1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 246s [ 0.00076432, 0.0043981 , -0.00071585], 246s [ 0.00208999, -0.00071585, 0.02528376]]) 246s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 246s Multiply array([-0.00285431, -0.00368225, -0.0245679 ]) and array([[1., 0., 0.], 246s [0., 1., 0.], 246s [0., 0., 1.]]) 246s Multiply array([-0.00285431, -0.00368225, -0.0245679 ]) and array([0, 1, 1]) 246s Multiply np.complex128(19.816967805362314+0.036j) and 0.9721451540056394 246s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 246s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 246s Multiply array([[1., 0., 0.], 246s [0., 1., 0.], 246s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 246s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 246s Multiply array([0, 1, 1]) and array([0.4549, 0.6092, 0.2873]) 246s Multiply 6.283185307179586 and 0.8965 246s Multiply np.complex128(19.264969219068742+0.034997225544203016j) and (0.7958963466810155-0.6054329073810019j) 246s Multiply -1 and array([0, 1, 1]) 246s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 246s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 246s [ 0., 1., 0.], 246s [ 0., 0., -1.]]) 246s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 246s Multiply array([ 0., -1., 1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 246s [ 0.00076432, 0.0043981 , -0.00071585], 246s [ 0.00208999, -0.00071585, 0.02528376]]) 246s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 246s Multiply array([ 0.00132567, -0.00511395, 0.02599961]) and array([[-1., 0., 0.], 246s [ 0., 1., 0.], 246s [ 0., 0., -1.]]) 246s Multiply array([-0.00132567, -0.00511395, -0.02599961]) and array([0, 1, 1]) 246s Multiply np.complex128(19.816967805362314+0.036j) and 0.9693654859738761 246s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 246s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 246s Multiply array([[-1., 0., 0.], 246s [ 0., 1., 0.], 246s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 246s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 246s Multiply array([0, 1, 1]) and array([ 0.0451, 1.1092, -0.2873]) 246s Multiply 6.283185307179586 and 0.8219 246s Multiply np.complex128(19.209884627173697+0.03489715749505953j) and (0.43655056741874054-0.899679721949081j) 246s Multiply -1 and array([0, 1, 1]) 246s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 246s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 246s [ 0., -1., 0.], 246s [ 0., 0., -1.]]) 246s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 246s Multiply array([0., 1., 1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 246s [ 0.00076432, 0.0043981 , -0.00071585], 246s [ 0.00208999, -0.00071585, 0.02528376]]) 246s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 246s Multiply array([0.00285431, 0.00368225, 0.0245679 ]) and array([[-1., 0., 0.], 246s [ 0., -1., 0.], 246s [ 0., 0., -1.]]) 246s Multiply array([-0.00285431, -0.00368225, -0.0245679 ]) and array([0, 1, 1]) 246s Multiply np.complex128(19.816967805362314+0.036j) and 0.9721451540056394 246s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 246s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 246s Multiply array([[-1., 0., 0.], 246s [ 0., -1., 0.], 246s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 246s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 246s Multiply array([0, 1, 1]) and array([-0.4549, -0.6092, -0.2873]) 246s Multiply 6.283185307179586 and -0.8965 246s Multiply np.complex128(19.264969219068742+0.034997225544203016j) and (0.7958963466810155+0.6054329073810019j) 246s Multiply -1 and array([0, 1, 1]) 246s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 246s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 246s [ 0., -1., 0.], 246s [ 0., 0., 1.]]) 246s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 246s Multiply array([ 0., 1., -1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 246s [ 0.00076432, 0.0043981 , -0.00071585], 246s [ 0.00208999, -0.00071585, 0.02528376]]) 246s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 246s Multiply array([-0.00132567, 0.00511395, -0.02599961]) and array([[ 1., 0., 0.], 246s [ 0., -1., 0.], 246s [ 0., 0., 1.]]) 246s Multiply array([-0.00132567, -0.00511395, -0.02599961]) and array([0, 1, 1]) 246s Multiply np.complex128(19.816967805362314+0.036j) and 0.9693654859738761 246s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 246s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 246s Multiply array([[ 1., 0., 0.], 246s [ 0., -1., 0.], 246s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 246s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 246s Multiply array([0, 1, 1]) and array([ 0.9549, -0.1092, 0.2873]) 246s Multiply 6.283185307179586 and 0.17810000000000004 246s Multiply np.complex128(19.209884627173697+0.03489715749505953j) and (0.4365505674187404+0.8996797219490811j) 246s _space_group.multiplicity: is_value True provide_value True value 4 246s Function passed variables array([1, 1, 1]) {'o': np.float64(6.958571589938414), 'c': np.float64(4.798547239854071), 'h': np.float64(0.8009990954909061)} 246s names in cat = {'_atom_site.fract_z_su', '_atom_site.Cartn_y_su', '_atom_site.disorder_assembly', '_atom_site_aniso.B_23_su', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_y', '_atom_site_aniso.U_11_su', '_atom_site.label_component_2', '_atom_site_aniso.B_22', '_atom_site.calc_flag', '_atom_site_aniso.B_13_su', '_atom_site.label_component_6', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_12', '_atom_site_aniso.B_11_su', '_atom_site.Cartn_x_su', '_atom_site.refinement_flags_occupancy', '_atom_site.restraints', '_atom_site_aniso.U_11', '_atom_site.Cartn_z', '_atom_site_aniso.U_12_su', '_atom_site.adp_type', '_atom_site.Cartn_x', '_atom_site_aniso.B_22_su', '_atom_site.occupancy', '_atom_site_aniso.B_13', '_atom_site.Cartn_y', '_atom_site.label_component_1', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_12', '_atom_site_aniso.U_13_su', '_atom_site.label_component_4', '_atom_site.disorder_group', '_atom_site.U_iso_or_equiv', '_atom_site.type_symbol', '_atom_site.calc_attached_atom', '_atom_site.label', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags', '_atom_site.constraints', '_atom_site.chemical_conn_number', '_atom_site.occupancy_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_23', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_23', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.matrix_B', '_atom_site.fract_x', '_atom_site.fract_x_su', '_atom_site_aniso.ratio', '_atom_site.site_symmetry_order', '_atom_site.B_iso_or_equiv', '_atom_site.fract_xyz', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_11', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_13', '_atom_site.tensor_beta', '_atom_site.label_component_3', '_atom_site_aniso.B_33', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.B_12_su', '_atom_site.fract_z', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_0', '_atom_site_aniso.U_22_su', '_atom_site.label_component_5', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Cartn_z_su', '_atom_site.refinement_flags_posn', '_atom_site.attached_hydrogens', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22', '_atom_site.description', '_atom_site.fract_y_su'} 246s names in cat -> ['_atom_site.site_symmetry_multiplicity', '_atom_site.fract_y', '_atom_site_aniso.U_11', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_12', '_atom_site.U_iso_or_equiv', '_atom_site.type_symbol', '_atom_site.label', '_atom_site_aniso.U_23', '_atom_site.fract_x', '_atom_site.fract_xyz', '_atom_site_aniso.U_13', '_atom_site.tensor_beta', '_atom_site.fract_z', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22'] 246s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 246s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 246s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 246s Multiply 4.0 and 1.0 246s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 246s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 246s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 246s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 246s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 246s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 246s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 246s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 246s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 246s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 246s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 246s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 246s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 246s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 246s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 246s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 246s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 246s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089, [0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], (0.047+0.032j)] 246s Multiply 4.0 and np.complex128(7.0055715899384134+0.032j) 246s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 246s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 246s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 246s Multiply -1 and array([1, 1, 1]) 246s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 246s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 246s [0., 1., 0.], 246s [0., 0., 1.]]) 246s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 246s Multiply array([-1., -1., -1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 246s [-0.00122291, 0.00518347, -0.00250548], 246s [ 0.00592163, -0.00250548, 0.03507102]]) 246s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 246s Multiply array([-0.00901295, -0.00145508, -0.03848716]) and array([[1., 0., 0.], 246s [0., 1., 0.], 246s [0., 0., 1.]]) 246s Multiply array([-0.00901295, -0.00145508, -0.03848716]) and array([1, 1, 1]) 246s Multiply np.complex128(28.022286359753654+0.128j) and 0.9522238003557777 246s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 246s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 246s Multiply array([[1., 0., 0.], 246s [0., 1., 0.], 246s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 246s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 246s Multiply array([1, 1, 1]) and array([0.5505, 0.6374, 0.1605]) 246s Multiply 6.283185307179586 and 1.3484 246s Multiply np.complex128(26.683488012142497+0.12188464644553955j) and (-0.5796225614451026+0.8148850754945867j) 246s Multiply -1 and array([1, 1, 1]) 246s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 246s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 246s [ 0., 1., 0.], 246s [ 0., 0., -1.]]) 246s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 246s Multiply array([ 1., -1., 1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 246s [-0.00122291, 0.00518347, -0.00250548], 246s [ 0.00592163, -0.00250548, 0.03507102]]) 246s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 246s Multiply array([ 0.01145877, -0.00891187, 0.04349813]) and array([[-1., 0., 0.], 246s [ 0., 1., 0.], 246s [ 0., 0., -1.]]) 246s Multiply array([-0.01145877, -0.00891187, -0.04349813]) and array([1, 1, 1]) 246s Multiply np.complex128(28.022286359753654+0.128j) and 0.9381280943508415 246s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 246s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 246s Multiply array([[-1., 0., 0.], 246s [ 0., 1., 0.], 246s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 246s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 246s Multiply array([1, 1, 1]) and array([-0.0505, 1.1374, -0.1605]) 246s Multiply 6.283185307179586 and 0.9264 246s Multiply np.complex128(26.288494102029276+0.12008039607690772j) and (0.8949655099049149-0.4461353338177058j) 246s Multiply -1 and array([1, 1, 1]) 246s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 246s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 246s [ 0., -1., 0.], 246s [ 0., 0., -1.]]) 246s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 246s Multiply array([1., 1., 1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 246s [-0.00122291, 0.00518347, -0.00250548], 246s [ 0.00592163, -0.00250548, 0.03507102]]) 246s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 246s Multiply array([0.00901295, 0.00145508, 0.03848716]) and array([[-1., 0., 0.], 246s [ 0., -1., 0.], 246s [ 0., 0., -1.]]) 246s Multiply array([-0.00901295, -0.00145508, -0.03848716]) and array([1, 1, 1]) 246s Multiply np.complex128(28.022286359753654+0.128j) and 0.9522238003557777 246s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 246s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 246s Multiply array([[-1., 0., 0.], 246s [ 0., -1., 0.], 246s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 246s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 246s Multiply array([1, 1, 1]) and array([-0.5505, -0.6374, -0.1605]) 246s Multiply 6.283185307179586 and -1.3484 246s Multiply np.complex128(26.683488012142497+0.12188464644553955j) and (-0.5796225614451026-0.8148850754945867j) 246s Multiply -1 and array([1, 1, 1]) 246s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 246s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 246s [ 0., -1., 0.], 246s [ 0., 0., 1.]]) 246s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 246s Multiply array([-1., 1., -1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 246s [-0.00122291, 0.00518347, -0.00250548], 246s [ 0.00592163, -0.00250548, 0.03507102]]) 246s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 246s Multiply array([-0.01145877, 0.00891187, -0.04349813]) and array([[ 1., 0., 0.], 246s [ 0., -1., 0.], 246s [ 0., 0., 1.]]) 246s Multiply array([-0.01145877, -0.00891187, -0.04349813]) and array([1, 1, 1]) 246s Multiply np.complex128(28.022286359753654+0.128j) and 0.9381280943508415 246s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 246s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 246s Multiply array([[ 1., 0., 0.], 246s [ 0., -1., 0.], 246s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 246s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 246s Multiply array([1, 1, 1]) and array([ 1.0505, -0.1374, 0.1605]) 246s Multiply 6.283185307179586 and 1.0736 246s Multiply np.complex128(26.288494102029276+0.12008039607690772j) and (0.8949655099049146+0.4461353338177062j) 246s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 246s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 246s Multiply 4.0 and 1.0 246s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 246s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 246s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 246s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 246s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 246s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 246s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 246s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 246s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 246s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 246s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 246s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 246s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 246s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 246s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 246s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 246s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 246s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089, [0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], (0.047+0.032j)] 246s Multiply 4.0 and np.complex128(7.0055715899384134+0.032j) 246s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 246s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 246s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 246s Multiply -1 and array([1, 1, 1]) 246s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 246s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 246s [0., 1., 0.], 246s [0., 0., 1.]]) 246s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 246s Multiply array([-1., -1., -1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 246s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 246s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 246s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 246s Multiply array([-0.00507643, -0.00518347, -0.0270821 ]) and array([[1., 0., 0.], 246s [0., 1., 0.], 246s [0., 0., 1.]]) 246s Multiply array([-0.00507643, -0.00518347, -0.0270821 ]) and array([1, 1, 1]) 246s Multiply np.complex128(28.022286359753654+0.128j) and 0.9633466116313109 246s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 246s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 246s Multiply array([[1., 0., 0.], 246s [0., 1., 0.], 246s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 246s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 246s Multiply array([1, 1, 1]) and array([0.4009, 0.5162, 0.229 ]) 246s Multiply 6.283185307179586 and 1.1461000000000001 246s Multiply np.complex128(26.995174614830983+0.12330836628880779j) and (0.6074312988461205+0.7943722157667117j) 246s Multiply -1 and array([1, 1, 1]) 246s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 246s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 246s [ 0., 1., 0.], 246s [ 0., 0., -1.]]) 246s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 246s Multiply array([ 1., -1., 1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 246s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 246s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 246s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 246s Multiply array([ 0.00507643, -0.00518347, 0.0270821 ]) and array([[-1., 0., 0.], 246s [ 0., 1., 0.], 246s [ 0., 0., -1.]]) 246s Multiply array([-0.00507643, -0.00518347, -0.0270821 ]) and array([1, 1, 1]) 246s Multiply np.complex128(28.022286359753654+0.128j) and 0.9633466116313109 246s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 246s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 246s Multiply array([[-1., 0., 0.], 246s [ 0., 1., 0.], 246s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 246s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 246s Multiply array([1, 1, 1]) and array([ 0.0991, 1.0162, -0.229 ]) 246s Multiply 6.283185307179586 and 0.8863 246s Multiply np.complex128(26.995174614830983+0.12330836628880779j) and (0.755487675046343-0.6551628597937091j) 246s Multiply -1 and array([1, 1, 1]) 246s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 246s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 246s [ 0., -1., 0.], 246s [ 0., 0., -1.]]) 246s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 246s Multiply array([1., 1., 1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 246s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 246s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 246s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 246s Multiply array([0.00507643, 0.00518347, 0.0270821 ]) and array([[-1., 0., 0.], 246s [ 0., -1., 0.], 246s [ 0., 0., -1.]]) 246s Multiply array([-0.00507643, -0.00518347, -0.0270821 ]) and array([1, 1, 1]) 246s Multiply np.complex128(28.022286359753654+0.128j) and 0.9633466116313109 246s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 246s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 246s Multiply array([[-1., 0., 0.], 246s [ 0., -1., 0.], 246s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 246s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 246s Multiply array([1, 1, 1]) and array([-0.4009, -0.5162, -0.229 ]) 246s Multiply 6.283185307179586 and -1.1461000000000001 246s Multiply np.complex128(26.995174614830983+0.12330836628880779j) and (0.6074312988461205-0.7943722157667117j) 246s Multiply -1 and array([1, 1, 1]) 246s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 246s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 246s [ 0., -1., 0.], 246s [ 0., 0., 1.]]) 246s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 246s Multiply array([-1., 1., -1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 246s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 246s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 246s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 246s Multiply array([-0.00507643, 0.00518347, -0.0270821 ]) and array([[ 1., 0., 0.], 246s [ 0., -1., 0.], 246s [ 0., 0., 1.]]) 246s Multiply array([-0.00507643, -0.00518347, -0.0270821 ]) and array([1, 1, 1]) 246s Multiply np.complex128(28.022286359753654+0.128j) and 0.9633466116313109 246s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 246s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 246s Multiply array([[ 1., 0., 0.], 246s [ 0., -1., 0.], 246s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 246s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 246s Multiply array([1, 1, 1]) and array([ 0.9009, -0.0162, 0.229 ]) 246s Multiply 6.283185307179586 and 1.1137000000000001 246s Multiply np.complex128(26.995174614830983+0.12330836628880779j) and (0.7554876750463427+0.6551628597937094j) 246s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 246s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 246s Multiply 4.0 and 1.0 246s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 246s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 246s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 246s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 246s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 246s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 246s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 246s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 246s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 246s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 246s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 246s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 246s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 246s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 246s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 246s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 246s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 246s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089, [0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], (0.047+0.032j)] 246s Multiply 4.0 and np.complex128(7.0055715899384134+0.032j) 246s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 246s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 246s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 246s Multiply -1 and array([1, 1, 1]) 246s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 246s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 246s [0., 1., 0.], 246s [0., 0., 1.]]) 246s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 246s Multiply array([-1., -1., -1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 246s [-0.00045859, 0.00518347, -0.00250548], 246s [ 0.00626996, -0.00250548, 0.05219872]]) 246s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 246s Multiply array([-0.01072066, -0.0022194 , -0.0559632 ]) and array([[1., 0., 0.], 246s [0., 1., 0.], 246s [0., 0., 1.]]) 246s Multiply array([-0.01072066, -0.0022194 , -0.0559632 ]) and array([1, 1, 1]) 246s Multiply np.complex128(28.022286359753654+0.128j) and 0.9334169705230049 246s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 246s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 246s Multiply array([[1., 0., 0.], 246s [0., 1., 0.], 246s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 246s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 246s Multiply array([1, 1, 1]) and array([0.2501, 0.5707, 0.6014]) 246s Multiply 6.283185307179586 and 1.4222000000000001 246s Multiply np.complex128(26.156477641049378+0.11947737222694463j) and (-0.8828820336562603+0.4695948409501387j) 246s Multiply -1 and array([1, 1, 1]) 246s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 246s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 246s [ 0., 1., 0.], 246s [ 0., 0., -1.]]) 246s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 246s Multiply array([ 1., -1., 1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 246s [-0.00045859, 0.00518347, -0.00250548], 246s [ 0.00626996, -0.00250548, 0.05219872]]) 246s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 246s Multiply array([ 0.01163785, -0.00814755, 0.06097417]) and array([[-1., 0., 0.], 246s [ 0., 1., 0.], 246s [ 0., 0., -1.]]) 246s Multiply array([-0.01163785, -0.00814755, -0.06097417]) and array([1, 1, 1]) 246s Multiply np.complex128(28.022286359753654+0.128j) and 0.9224154421721962 246s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 246s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 246s Multiply array([[-1., 0., 0.], 246s [ 0., 1., 0.], 246s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 246s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 246s Multiply array([1, 1, 1]) and array([ 0.2499, 1.0707, -0.6014]) 246s Multiply 6.283185307179586 and 0.7192 246s Multiply np.complex128(25.848189663208068+0.11806917659804111j) and (-0.192316440849983-0.9813329641761734j) 246s Multiply -1 and array([1, 1, 1]) 246s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 246s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 246s [ 0., -1., 0.], 246s [ 0., 0., -1.]]) 246s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 246s Multiply array([1., 1., 1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 246s [-0.00045859, 0.00518347, -0.00250548], 246s [ 0.00626996, -0.00250548, 0.05219872]]) 246s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 246s Multiply array([0.01072066, 0.0022194 , 0.0559632 ]) and array([[-1., 0., 0.], 246s [ 0., -1., 0.], 246s [ 0., 0., -1.]]) 246s Multiply array([-0.01072066, -0.0022194 , -0.0559632 ]) and array([1, 1, 1]) 246s Multiply np.complex128(28.022286359753654+0.128j) and 0.9334169705230049 246s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 246s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 246s Multiply array([[-1., 0., 0.], 246s [ 0., -1., 0.], 246s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 246s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 246s Multiply array([1, 1, 1]) and array([-0.2501, -0.5707, -0.6014]) 246s Multiply 6.283185307179586 and -1.4222000000000001 246s Multiply np.complex128(26.156477641049378+0.11947737222694463j) and (-0.8828820336562603-0.4695948409501387j) 246s Multiply -1 and array([1, 1, 1]) 246s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 246s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 246s [ 0., -1., 0.], 246s [ 0., 0., 1.]]) 246s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 246s Multiply array([-1., 1., -1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 246s [-0.00045859, 0.00518347, -0.00250548], 246s [ 0.00626996, -0.00250548, 0.05219872]]) 246s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 246s Multiply array([-0.01163785, 0.00814755, -0.06097417]) and array([[ 1., 0., 0.], 246s [ 0., -1., 0.], 246s [ 0., 0., 1.]]) 246s Multiply array([-0.01163785, -0.00814755, -0.06097417]) and array([1, 1, 1]) 246s Multiply np.complex128(28.022286359753654+0.128j) and 0.9224154421721962 246s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 246s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 246s Multiply array([[ 1., 0., 0.], 246s [ 0., -1., 0.], 246s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 246s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 246s Multiply array([1, 1, 1]) and array([ 0.7501, -0.0707, 0.6014]) 246s Multiply 6.283185307179586 and 1.2808000000000002 246s Multiply np.complex128(25.848189663208068+0.11806917659804111j) and (-0.19231644084998428+0.9813329641761732j) 246s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 246s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 246s Multiply 4.0 and 1.0 246s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 246s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 246s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 246s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 246s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 246s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 246s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 246s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 246s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 246s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 246s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 246s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 246s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 246s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 246s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 246s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 246s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 246s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 246s Multiply 4.0 and np.complex128(4.815547239854071+0.009j) 246s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 246s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 246s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 246s Multiply -1 and array([1, 1, 1]) 246s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 246s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 246s [0., 1., 0.], 246s [0., 0., 1.]]) 246s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 246s Multiply array([-1., -1., -1.]) and array([[ 0.00416546, 0. , 0.00174166], 246s [ 0. , 0.0056547 , -0.0014317 ], 246s [ 0.00174166, -0.0014317 , 0.01875892]]) 246s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 246s Multiply array([-0.00590712, -0.00422299, -0.01906887]) and array([[1., 0., 0.], 246s [0., 1., 0.], 246s [0., 0., 1.]]) 246s Multiply array([-0.00590712, -0.00422299, -0.01906887]) and array([1, 1, 1]) 246s Multiply np.complex128(19.262188959416285+0.036j) and 0.9712231909188231 246s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 246s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 246s Multiply array([[1., 0., 0.], 246s [0., 1., 0.], 246s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 246s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 246s Multiply array([1, 1, 1]) and array([0.417 , 0.693 , 0.4954]) 246s Multiply 6.283185307179586 and 1.6054 246s Multiply np.complex128(18.70788462524561+0.03496403487307763j) and (-0.7886121150354395-0.6148909919809614j) 246s Multiply -1 and array([1, 1, 1]) 246s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 246s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 246s [ 0., 1., 0.], 246s [ 0., 0., -1.]]) 246s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 246s Multiply array([ 1., -1., 1.]) and array([[ 0.00416546, 0. , 0.00174166], 246s [ 0. , 0.0056547 , -0.0014317 ], 246s [ 0.00174166, -0.0014317 , 0.01875892]]) 246s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 246s Multiply array([ 0.00590712, -0.0070864 , 0.02193228]) and array([[-1., 0., 0.], 246s [ 0., 1., 0.], 246s [ 0., 0., -1.]]) 246s Multiply array([-0.00590712, -0.0070864 , -0.02193228]) and array([1, 1, 1]) 246s Multiply np.complex128(19.262188959416285+0.036j) and 0.965677067624235 246s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 246s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 246s Multiply array([[-1., 0., 0.], 246s [ 0., 1., 0.], 246s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 246s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 246s Multiply array([1, 1, 1]) and array([ 0.083 , 1.193 , -0.4954]) 246s Multiply 6.283185307179586 and 0.7806 246s Multiply np.complex128(18.601054150353033+0.03476437443447246j) and (0.1910831099551943-0.9815738612503142j) 246s Multiply -1 and array([1, 1, 1]) 246s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 246s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 246s [ 0., -1., 0.], 246s [ 0., 0., -1.]]) 246s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 246s Multiply array([1., 1., 1.]) and array([[ 0.00416546, 0. , 0.00174166], 246s [ 0. , 0.0056547 , -0.0014317 ], 246s [ 0.00174166, -0.0014317 , 0.01875892]]) 246s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 246s Multiply array([0.00590712, 0.00422299, 0.01906887]) and array([[-1., 0., 0.], 246s [ 0., -1., 0.], 246s [ 0., 0., -1.]]) 246s Multiply array([-0.00590712, -0.00422299, -0.01906887]) and array([1, 1, 1]) 246s Multiply np.complex128(19.262188959416285+0.036j) and 0.9712231909188231 246s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 246s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 246s Multiply array([[-1., 0., 0.], 246s [ 0., -1., 0.], 246s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 246s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 246s Multiply array([1, 1, 1]) and array([-0.417 , -0.693 , -0.4954]) 246s Multiply 6.283185307179586 and -1.6054 246s Multiply np.complex128(18.70788462524561+0.03496403487307763j) and (-0.7886121150354395+0.6148909919809614j) 246s Multiply -1 and array([1, 1, 1]) 246s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 246s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 246s [ 0., -1., 0.], 246s [ 0., 0., 1.]]) 246s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 246s Multiply array([-1., 1., -1.]) and array([[ 0.00416546, 0. , 0.00174166], 246s [ 0. , 0.0056547 , -0.0014317 ], 246s [ 0.00174166, -0.0014317 , 0.01875892]]) 246s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 246s Multiply array([-0.00590712, 0.0070864 , -0.02193228]) and array([[ 1., 0., 0.], 246s [ 0., -1., 0.], 246s [ 0., 0., 1.]]) 246s Multiply array([-0.00590712, -0.0070864 , -0.02193228]) and array([1, 1, 1]) 246s Multiply np.complex128(19.262188959416285+0.036j) and 0.965677067624235 246s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 246s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 246s Multiply array([[ 1., 0., 0.], 246s [ 0., -1., 0.], 246s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 246s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 246s Multiply array([1, 1, 1]) and array([ 0.917 , -0.193 , 0.4954]) 246s Multiply 6.283185307179586 and 1.2194 246s Multiply np.complex128(18.601054150353033+0.03476437443447246j) and (0.19108310995519479+0.9815738612503141j) 246s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 246s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 246s Multiply 4.0 and 1.0 246s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 246s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 246s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 246s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 246s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 246s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 246s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 246s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 246s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 246s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 246s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 246s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 246s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 246s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 246s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 246s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 246s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 246s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 246s Multiply 4.0 and np.complex128(4.815547239854071+0.009j) 246s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 246s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 246s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 246s Multiply -1 and array([1, 1, 1]) 246s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 246s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 246s [0., 1., 0.], 246s [0., 0., 1.]]) 246s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 246s Multiply array([-1., -1., -1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 246s [ 0.00045859, 0.0050264 , -0.00250548], 246s [ 0.00104499, -0.00250548, 0.02854618]]) 246s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 246s Multiply array([-0.00552028, -0.00297951, -0.02708569]) and array([[1., 0., 0.], 246s [0., 1., 0.], 246s [0., 0., 1.]]) 246s Multiply array([-0.00552028, -0.00297951, -0.02708569]) and array([1, 1, 1]) 246s Multiply np.complex128(19.262188959416285+0.036j) and 0.9650402414561352 246s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 246s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 246s Multiply array([[1., 0., 0.], 246s [0., 1., 0.], 246s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 246s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 246s Multiply array([1, 1, 1]) and array([0.3145, 0.6704, 0.6425]) 246s Multiply 6.283185307179586 and 1.6274 246s Multiply np.complex128(18.588787484368794+0.034741448692420865j) and (-0.6963638712552319-0.7176889011336506j) 246s Multiply -1 and array([1, 1, 1]) 246s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 246s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 246s [ 0., 1., 0.], 246s [ 0., 0., -1.]]) 246s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 246s Multiply array([ 1., -1., 1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 246s [ 0.00045859, 0.0050264 , -0.00250548], 246s [ 0.00104499, -0.00250548, 0.02854618]]) 246s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 246s Multiply array([ 0.0046031 , -0.00707329, 0.03209665]) and array([[-1., 0., 0.], 246s [ 0., 1., 0.], 246s [ 0., 0., -1.]]) 246s Multiply array([-0.0046031 , -0.00707329, -0.03209665]) and array([1, 1, 1]) 246s Multiply np.complex128(19.262188959416285+0.036j) and 0.9571711735006312 246s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 246s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 246s Multiply array([[-1., 0., 0.], 246s [ 0., 1., 0.], 246s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 246s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 246s Multiply array([1, 1, 1]) and array([ 0.1855, 1.1704, -0.6425]) 246s Multiply 6.283185307179586 and 0.7133999999999999 246s Multiply np.complex128(18.43721201047539+0.034458162246022724j) and (-0.22794303831220783-0.9736744688472628j) 246s Multiply -1 and array([1, 1, 1]) 246s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 246s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 246s [ 0., -1., 0.], 246s [ 0., 0., -1.]]) 246s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 246s Multiply array([1., 1., 1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 246s [ 0.00045859, 0.0050264 , -0.00250548], 246s [ 0.00104499, -0.00250548, 0.02854618]]) 246s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 246s Multiply array([0.00552028, 0.00297951, 0.02708569]) and array([[-1., 0., 0.], 246s [ 0., -1., 0.], 246s [ 0., 0., -1.]]) 246s Multiply array([-0.00552028, -0.00297951, -0.02708569]) and array([1, 1, 1]) 246s Multiply np.complex128(19.262188959416285+0.036j) and 0.9650402414561352 246s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 246s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 246s Multiply array([[-1., 0., 0.], 246s [ 0., -1., 0.], 246s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 246s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 246s Multiply array([1, 1, 1]) and array([-0.3145, -0.6704, -0.6425]) 246s Multiply 6.283185307179586 and -1.6274 246s Multiply np.complex128(18.588787484368794+0.034741448692420865j) and (-0.6963638712552319+0.7176889011336506j) 246s Multiply -1 and array([1, 1, 1]) 246s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 246s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 246s [ 0., -1., 0.], 246s [ 0., 0., 1.]]) 246s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 246s Multiply array([-1., 1., -1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 246s [ 0.00045859, 0.0050264 , -0.00250548], 246s [ 0.00104499, -0.00250548, 0.02854618]]) 246s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 246s Multiply array([-0.0046031 , 0.00707329, -0.03209665]) and array([[ 1., 0., 0.], 246s [ 0., -1., 0.], 246s [ 0., 0., 1.]]) 246s Multiply array([-0.0046031 , -0.00707329, -0.03209665]) and array([1, 1, 1]) 246s Multiply np.complex128(19.262188959416285+0.036j) and 0.9571711735006312 246s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 246s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 246s Multiply array([[ 1., 0., 0.], 246s [ 0., -1., 0.], 246s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 246s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 246s Multiply array([1, 1, 1]) and array([ 0.8145, -0.1704, 0.6425]) 246s Multiply 6.283185307179586 and 1.2866 246s Multiply np.complex128(18.43721201047539+0.034458162246022724j) and (-0.2279430383122065+0.9736744688472632j) 246s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 246s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 246s Multiply 4.0 and 1.0 246s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 246s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 246s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 246s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 246s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 246s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 246s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 246s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 246s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 246s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 246s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 246s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 246s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 246s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 246s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 246s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 246s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 246s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 246s Multiply 4.0 and np.complex128(4.815547239854071+0.009j) 246s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 246s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 246s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 246s Multiply -1 and array([1, 1, 1]) 246s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 246s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 246s [0., 1., 0.], 246s [0., 0., 1.]]) 246s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 246s Multiply array([-1., -1., -1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 246s [ 0.00168151, 0.00644007, -0.00357926], 246s [ 0.00104499, -0.00357926, 0.02854618]]) 246s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 246s Multiply array([-0.00927223, -0.00454232, -0.02601191]) and array([[1., 0., 0.], 246s [0., 1., 0.], 246s [0., 0., 1.]]) 246s Multiply array([-0.00927223, -0.00454232, -0.02601191]) and array([1, 1, 1]) 246s Multiply np.complex128(19.262188959416285+0.036j) and 0.9609561941448496 246s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 246s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 246s Multiply array([[1., 0., 0.], 246s [0., 1., 0.], 246s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 246s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 246s Multiply array([1, 1, 1]) and array([0.2789, 0.7488, 0.8378]) 246s Multiply 6.283185307179586 and 1.8655 246s Multiply np.complex128(18.510119793339612+0.034594422989214585j) and (0.6636651414324576-0.7480297989033833j) 246s Multiply -1 and array([1, 1, 1]) 246s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 246s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 246s [ 0., 1., 0.], 246s [ 0., 0., -1.]]) 246s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 246s Multiply array([ 1., -1., 1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 246s [ 0.00168151, 0.00644007, -0.00357926], 246s [ 0.00104499, -0.00357926, 0.02854618]]) 246s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 246s Multiply array([ 0.00590921, -0.00833783, 0.03317043]) and array([[-1., 0., 0.], 246s [ 0., 1., 0.], 246s [ 0., 0., -1.]]) 246s Multiply array([-0.00590921, -0.00833783, -0.03317043]) and array([1, 1, 1]) 246s Multiply np.complex128(19.262188959416285+0.036j) and 0.9536891756048913 246s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 246s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 246s Multiply array([[-1., 0., 0.], 246s [ 0., 1., 0.], 246s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 246s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 246s Multiply array([1, 1, 1]) and array([ 0.2211, 1.2488, -0.8378]) 246s Multiply 6.283185307179586 and 0.6321000000000002 246s Multiply np.complex128(18.370141109051357+0.03433281032177608j) and (-0.6748692816878812-0.7379372958687502j) 246s Multiply -1 and array([1, 1, 1]) 246s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 246s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 246s [ 0., -1., 0.], 246s [ 0., 0., -1.]]) 246s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 246s Multiply array([1., 1., 1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 246s [ 0.00168151, 0.00644007, -0.00357926], 246s [ 0.00104499, -0.00357926, 0.02854618]]) 246s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 246s Multiply array([0.00927223, 0.00454232, 0.02601191]) and array([[-1., 0., 0.], 246s [ 0., -1., 0.], 246s [ 0., 0., -1.]]) 246s Multiply array([-0.00927223, -0.00454232, -0.02601191]) and array([1, 1, 1]) 246s Multiply np.complex128(19.262188959416285+0.036j) and 0.9609561941448496 246s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 246s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 246s Multiply array([[-1., 0., 0.], 246s [ 0., -1., 0.], 246s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 246s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 246s Multiply array([1, 1, 1]) and array([-0.2789, -0.7488, -0.8378]) 246s Multiply 6.283185307179586 and -1.8655 246s Multiply np.complex128(18.510119793339612+0.034594422989214585j) and (0.6636651414324576+0.7480297989033833j) 246s Multiply -1 and array([1, 1, 1]) 246s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 246s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 246s [ 0., -1., 0.], 246s [ 0., 0., 1.]]) 246s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 246s Multiply array([-1., 1., -1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 246s [ 0.00168151, 0.00644007, -0.00357926], 246s [ 0.00104499, -0.00357926, 0.02854618]]) 246s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 246s Multiply array([-0.00590921, 0.00833783, -0.03317043]) and array([[ 1., 0., 0.], 246s [ 0., -1., 0.], 246s [ 0., 0., 1.]]) 246s Multiply array([-0.00590921, -0.00833783, -0.03317043]) and array([1, 1, 1]) 246s Multiply np.complex128(19.262188959416285+0.036j) and 0.9536891756048913 246s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 246s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 246s Multiply array([[ 1., 0., 0.], 246s [ 0., -1., 0.], 246s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 246s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 246s Multiply array([1, 1, 1]) and array([ 0.7789, -0.2488, 0.8378]) 246s Multiply 6.283185307179586 and 1.3679 246s Multiply np.complex128(18.370141109051357+0.03433281032177608j) and (-0.6748692816878811+0.7379372958687502j) 246s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 246s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 246s Multiply 4.0 and 1.0 246s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 246s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 246s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 246s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 246s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 246s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 246s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 246s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 246s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 246s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 246s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 246s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 246s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 246s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 246s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 246s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 246s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 246s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 246s Multiply 4.0 and np.complex128(4.815547239854071+0.009j) 246s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 246s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 246s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 246s Multiply -1 and array([1, 1, 1]) 246s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 246s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 246s [0., 1., 0.], 246s [0., 0., 1.]]) 246s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 246s Multiply array([-1., -1., -1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 246s [ 0.0021401 , 0.00534055, -0.00357926], 246s [-0.00208999, -0.00357926, 0.03670223]]) 246s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 246s Multiply array([-0.0085298 , -0.00390139, -0.03103298]) and array([[1., 0., 0.], 246s [0., 1., 0.], 246s [0., 0., 1.]]) 246s Multiply array([-0.0085298 , -0.00390139, -0.03103298]) and array([1, 1, 1]) 246s Multiply np.complex128(19.262188959416285+0.036j) and 0.9574668627857501 246s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 246s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 246s Multiply array([[1., 0., 0.], 246s [0., 1., 0.], 246s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 246s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 246s Multiply array([1, 1, 1]) and array([0.3417, 0.8529, 0.8859]) 246s Multiply 6.283185307179586 and 2.0805 246s Multiply np.complex128(18.442907633358622+0.034468807060287j) and (0.8747888843334536+0.4845042908443964j) 246s Multiply -1 and array([1, 1, 1]) 246s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 246s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 246s [ 0., 1., 0.], 246s [ 0., 0., -1.]]) 246s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 246s Multiply array([ 1., -1., 1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 246s [ 0.0021401 , 0.00534055, -0.00357926], 246s [-0.00208999, -0.00357926, 0.03670223]]) 246s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 246s Multiply array([ 0.0042496 , -0.00677971, 0.0381915 ]) and array([[-1., 0., 0.], 246s [ 0., 1., 0.], 246s [ 0., 0., -1.]]) 246s Multiply array([-0.0042496 , -0.00677971, -0.0381915 ]) and array([1, 1, 1]) 246s Multiply np.complex128(19.262188959416285+0.036j) and 0.9519708993087251 246s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 246s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 246s Multiply array([[-1., 0., 0.], 246s [ 0., 1., 0.], 246s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 246s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 246s Multiply array([1, 1, 1]) and array([ 0.1583, 1.3529, -0.8859]) 246s Multiply 6.283185307179586 and 0.6253000000000001 246s Multiply np.complex128(18.337043346350118+0.0342709523751141j) and (-0.7057726608992066-0.7084383890835204j) 246s Multiply -1 and array([1, 1, 1]) 246s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 246s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 246s [ 0., -1., 0.], 246s [ 0., 0., -1.]]) 246s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 246s Multiply array([1., 1., 1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 246s [ 0.0021401 , 0.00534055, -0.00357926], 246s [-0.00208999, -0.00357926, 0.03670223]]) 246s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 246s Multiply array([0.0085298 , 0.00390139, 0.03103298]) and array([[-1., 0., 0.], 246s [ 0., -1., 0.], 246s [ 0., 0., -1.]]) 246s Multiply array([-0.0085298 , -0.00390139, -0.03103298]) and array([1, 1, 1]) 246s Multiply np.complex128(19.262188959416285+0.036j) and 0.9574668627857501 246s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 246s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 246s Multiply array([[-1., 0., 0.], 246s [ 0., -1., 0.], 246s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 246s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 246s Multiply array([1, 1, 1]) and array([-0.3417, -0.8529, -0.8859]) 246s Multiply 6.283185307179586 and -2.0805 246s Multiply np.complex128(18.442907633358622+0.034468807060287j) and (0.8747888843334536-0.4845042908443964j) 246s Multiply -1 and array([1, 1, 1]) 246s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 246s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 246s [ 0., -1., 0.], 246s [ 0., 0., 1.]]) 246s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 246s Multiply array([-1., 1., -1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 246s [ 0.0021401 , 0.00534055, -0.00357926], 246s [-0.00208999, -0.00357926, 0.03670223]]) 246s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 246s Multiply array([-0.0042496 , 0.00677971, -0.0381915 ]) and array([[ 1., 0., 0.], 246s [ 0., -1., 0.], 246s [ 0., 0., 1.]]) 246s Multiply array([-0.0042496 , -0.00677971, -0.0381915 ]) and array([1, 1, 1]) 246s Multiply np.complex128(19.262188959416285+0.036j) and 0.9519708993087251 246s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 246s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 246s Multiply array([[ 1., 0., 0.], 246s [ 0., -1., 0.], 246s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 246s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 246s Multiply array([1, 1, 1]) and array([ 0.8417, -0.3529, 0.8859]) 246s Multiply 6.283185307179586 and 1.3747 246s Multiply np.complex128(18.337043346350118+0.0342709523751141j) and (-0.7057726608992063+0.7084383890835207j) 246s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 246s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 246s Multiply 4.0 and 1.0 246s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 246s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 246s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 246s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 246s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 246s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 246s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 246s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 246s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 246s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 246s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 246s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 246s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 246s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 246s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 246s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 246s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 246s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 246s Multiply 4.0 and np.complex128(4.815547239854071+0.009j) 246s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 246s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 246s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 246s Multiply -1 and array([1, 1, 1]) 246s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 246s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 246s [0., 1., 0.], 246s [0., 0., 1.]]) 246s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 246s Multiply array([-1., -1., -1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 246s [ 0.00168151, 0.00659715, -0.00357926], 246s [-0.00069666, -0.00357926, 0.02854618]]) 246s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 246s Multiply array([-0.00946453, -0.0046994 , -0.02427025]) and array([[1., 0., 0.], 246s [0., 1., 0.], 246s [0., 0., 1.]]) 246s Multiply array([-0.00946453, -0.0046994 , -0.02427025]) and array([1, 1, 1]) 246s Multiply np.complex128(19.262188959416285+0.036j) and 0.9622950399164023 246s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 246s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 246s Multiply array([[1., 0., 0.], 246s [0., 1., 0.], 246s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 246s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 246s Multiply array([1, 1, 1]) and array([0.4445, 0.8778, 0.7425]) 246s Multiply 6.283185307179586 and 2.0648 246s Multiply np.complex128(18.535908893578778+0.03464262143699048j) and (0.9182529716809622+0.39599429288700866j) 246s Multiply -1 and array([1, 1, 1]) 246s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 246s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 246s [ 0., 1., 0.], 246s [ 0., 0., -1.]]) 246s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 246s Multiply array([ 1., -1., 1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 246s [ 0.00168151, 0.00659715, -0.00357926], 246s [-0.00069666, -0.00357926, 0.02854618]]) 246s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 246s Multiply array([ 0.00610152, -0.0084949 , 0.03142877]) and array([[-1., 0., 0.], 246s [ 0., 1., 0.], 246s [ 0., 0., -1.]]) 246s Multiply array([-0.00610152, -0.0084949 , -0.03142877]) and array([1, 1, 1]) 246s Multiply np.complex128(19.262188959416285+0.036j) and 0.9550178966516092 246s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 246s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 246s Multiply array([[-1., 0., 0.], 246s [ 0., 1., 0.], 246s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 246s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 246s Multiply array([1, 1, 1]) and array([ 0.0555, 1.3778, -0.7425]) 246s Multiply 6.283185307179586 and 0.6908 246s Multiply np.complex128(18.395735184927588+0.03438064427945793j) and (-0.36344635545896103-0.9316151279920257j) 246s Multiply -1 and array([1, 1, 1]) 246s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 246s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 246s [ 0., -1., 0.], 246s [ 0., 0., -1.]]) 246s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 246s Multiply array([1., 1., 1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 246s [ 0.00168151, 0.00659715, -0.00357926], 246s [-0.00069666, -0.00357926, 0.02854618]]) 246s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 246s Multiply array([0.00946453, 0.0046994 , 0.02427025]) and array([[-1., 0., 0.], 246s [ 0., -1., 0.], 246s [ 0., 0., -1.]]) 246s Multiply array([-0.00946453, -0.0046994 , -0.02427025]) and array([1, 1, 1]) 246s Multiply np.complex128(19.262188959416285+0.036j) and 0.9622950399164023 246s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 246s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 246s Multiply array([[-1., 0., 0.], 246s [ 0., -1., 0.], 246s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 246s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 246s Multiply array([1, 1, 1]) and array([-0.4445, -0.8778, -0.7425]) 246s Multiply 6.283185307179586 and -2.0648 246s Multiply np.complex128(18.535908893578778+0.03464262143699048j) and (0.9182529716809622-0.39599429288700866j) 246s Multiply -1 and array([1, 1, 1]) 246s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 246s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 246s [ 0., -1., 0.], 246s [ 0., 0., 1.]]) 246s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 246s Multiply array([-1., 1., -1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 246s [ 0.00168151, 0.00659715, -0.00357926], 246s [-0.00069666, -0.00357926, 0.02854618]]) 246s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 246s Multiply array([-0.00610152, 0.0084949 , -0.03142877]) and array([[ 1., 0., 0.], 246s [ 0., -1., 0.], 246s [ 0., 0., 1.]]) 246s Multiply array([-0.00610152, -0.0084949 , -0.03142877]) and array([1, 1, 1]) 246s Multiply np.complex128(19.262188959416285+0.036j) and 0.9550178966516092 246s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 246s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 246s Multiply array([[ 1., 0., 0.], 246s [ 0., -1., 0.], 246s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 246s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 246s Multiply array([1, 1, 1]) and array([ 0.9445, -0.3778, 0.7425]) 246s Multiply 6.283185307179586 and 1.3092000000000001 246s Multiply np.complex128(18.395735184927588+0.03438064427945793j) and (-0.3634463554589606+0.931615127992026j) 246s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 246s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 246s Multiply 4.0 and 1.0 246s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 246s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 246s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 246s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 246s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 246s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 246s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 246s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 246s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 246s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 246s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 246s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 246s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 246s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 246s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 246s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 246s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 246s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 246s Multiply 4.0 and np.complex128(4.815547239854071+0.009j) 246s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 246s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 246s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 246s Multiply -1 and array([1, 1, 1]) 246s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 246s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 246s [0., 1., 0.], 246s [0., 0., 1.]]) 246s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 246s Multiply array([-1., -1., -1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 246s [ 0.00045859, 0.00408395, -0.00178963], 246s [-0.00069666, -0.00178963, 0.03588662]]) 246s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 246s Multiply array([-0.00630766, -0.00275291, -0.03340033]) and array([[1., 0., 0.], 246s [0., 1., 0.], 246s [0., 0., 1.]]) 246s Multiply array([-0.00630766, -0.00275291, -0.03340033]) and array([1, 1, 1]) 246s Multiply np.complex128(19.262188959416285+0.036j) and 0.9584279443757461 246s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 246s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 246s Multiply array([[1., 0., 0.], 246s [0., 1., 0.], 246s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 246s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 246s Multiply array([1, 1, 1]) and array([0.4797, 0.7975, 0.5487]) 246s Multiply 6.283185307179586 and 1.8259 246s Multiply np.complex128(18.461420168550543+0.034503405997526854j) and (0.4590217373521847-0.8884250360262153j) 246s Multiply -1 and array([1, 1, 1]) 246s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 246s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 246s [ 0., 1., 0.], 246s [ 0., 0., -1.]]) 246s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 246s Multiply array([ 1., -1., 1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 246s [ 0.00045859, 0.00408395, -0.00178963], 246s [-0.00069666, -0.00178963, 0.03588662]]) 246s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 246s Multiply array([ 0.00539047, -0.00541499, 0.03697959]) and array([[-1., 0., 0.], 246s [ 0., 1., 0.], 246s [ 0., 0., -1.]]) 246s Multiply array([-0.00539047, -0.00541499, -0.03697959]) and array([1, 1, 1]) 246s Multiply np.complex128(19.262188959416285+0.036j) and 0.9533386884258271 246s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 246s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 246s Multiply array([[-1., 0., 0.], 246s [ 0., 1., 0.], 246s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 246s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 246s Multiply array([1, 1, 1]) and array([ 0.0203, 1.2975, -0.5487]) 246s Multiply 6.283185307179586 and 0.7690999999999999 246s Multiply np.complex128(18.36338995878037+0.034320192783329775j) and (0.11972098308426342-0.99280757763493j) 246s Multiply -1 and array([1, 1, 1]) 246s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 246s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 246s [ 0., -1., 0.], 246s [ 0., 0., -1.]]) 246s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 246s Multiply array([1., 1., 1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 246s [ 0.00045859, 0.00408395, -0.00178963], 246s [-0.00069666, -0.00178963, 0.03588662]]) 246s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 246s Multiply array([0.00630766, 0.00275291, 0.03340033]) and array([[-1., 0., 0.], 246s [ 0., -1., 0.], 246s [ 0., 0., -1.]]) 246s Multiply array([-0.00630766, -0.00275291, -0.03340033]) and array([1, 1, 1]) 246s Multiply np.complex128(19.262188959416285+0.036j) and 0.9584279443757461 246s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 246s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 246s Multiply array([[-1., 0., 0.], 246s [ 0., -1., 0.], 246s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 246s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 246s Multiply array([1, 1, 1]) and array([-0.4797, -0.7975, -0.5487]) 246s Multiply 6.283185307179586 and -1.8259 246s Multiply np.complex128(18.461420168550543+0.034503405997526854j) and (0.4590217373521847+0.8884250360262153j) 246s Multiply -1 and array([1, 1, 1]) 246s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 246s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 246s [ 0., -1., 0.], 246s [ 0., 0., 1.]]) 246s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 246s Multiply array([-1., 1., -1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 246s [ 0.00045859, 0.00408395, -0.00178963], 246s [-0.00069666, -0.00178963, 0.03588662]]) 246s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 246s Multiply array([-0.00539047, 0.00541499, -0.03697959]) and array([[ 1., 0., 0.], 246s [ 0., -1., 0.], 246s [ 0., 0., 1.]]) 246s Multiply array([-0.00539047, -0.00541499, -0.03697959]) and array([1, 1, 1]) 246s Multiply np.complex128(19.262188959416285+0.036j) and 0.9533386884258271 246s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 246s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 246s Multiply array([[ 1., 0., 0.], 246s [ 0., -1., 0.], 246s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 246s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 246s Multiply array([1, 1, 1]) and array([ 0.9797, -0.2975, 0.5487]) 246s Multiply 6.283185307179586 and 1.2309 246s Multiply np.complex128(18.36338995878037+0.034320192783329775j) and (0.1197209830842639+0.9928075776349299j) 246s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 246s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 246s Multiply 4.0 and 1.0 246s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 246s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 246s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 246s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 246s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 246s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 246s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 246s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 246s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 246s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 246s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 246s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 246s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 246s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 246s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 246s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 246s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 246s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 246s Multiply 4.0 and np.complex128(4.815547239854071+0.009j) 246s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 246s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 246s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 246s Multiply -1 and array([1, 1, 1]) 246s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 246s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 246s [0., 1., 0.], 246s [0., 0., 1.]]) 246s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 246s Multiply array([-1., -1., -1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 246s [ 0.00076432, 0.0043981 , -0.00071585], 246s [ 0.00208999, -0.00071585, 0.02528376]]) 246s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 246s Multiply array([-0.00716854, -0.00444657, -0.02665789]) and array([[1., 0., 0.], 246s [0., 1., 0.], 246s [0., 0., 1.]]) 246s Multiply array([-0.00716854, -0.00444657, -0.02665789]) and array([1, 1, 1]) 246s Multiply np.complex128(19.262188959416285+0.036j) and 0.9624501586797809 246s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 246s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 246s Multiply array([[1., 0., 0.], 246s [0., 1., 0.], 246s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 246s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 246s Multiply array([1, 1, 1]) and array([0.4549, 0.6092, 0.2873]) 246s Multiply 6.283185307179586 and 1.3514 246s Multiply np.complex128(18.53889682051013+0.03464820571247211j) and (-0.5948789050974785+0.803815332193922j) 246s Multiply -1 and array([1, 1, 1]) 246s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 246s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 246s [ 0., 1., 0.], 246s [ 0., 0., -1.]]) 246s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 246s Multiply array([ 1., -1., 1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 246s [ 0.00076432, 0.0043981 , -0.00071585], 246s [ 0.00208999, -0.00071585, 0.02528376]]) 246s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 246s Multiply array([ 0.00563989, -0.00434963, 0.0280896 ]) and array([[-1., 0., 0.], 246s [ 0., 1., 0.], 246s [ 0., 0., -1.]]) 246s Multiply array([-0.00563989, -0.00434963, -0.0280896 ]) and array([1, 1, 1]) 246s Multiply np.complex128(19.262188959416285+0.036j) and 0.9626367734104639 246s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 246s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 246s Multiply array([[-1., 0., 0.], 246s [ 0., 1., 0.], 246s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 246s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 246s Multiply array([1, 1, 1]) and array([ 0.0451, 1.1092, -0.2873]) 246s Multiply 6.283185307179586 and 0.8669999999999999 246s Multiply np.complex128(18.542491428715156+0.0346549238427767j) and (0.6706855765367196-0.7417417727387396j) 246s Multiply -1 and array([1, 1, 1]) 246s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 246s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 246s [ 0., -1., 0.], 246s [ 0., 0., -1.]]) 246s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 246s Multiply array([1., 1., 1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 246s [ 0.00076432, 0.0043981 , -0.00071585], 246s [ 0.00208999, -0.00071585, 0.02528376]]) 246s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 246s Multiply array([0.00716854, 0.00444657, 0.02665789]) and array([[-1., 0., 0.], 246s [ 0., -1., 0.], 246s [ 0., 0., -1.]]) 246s Multiply array([-0.00716854, -0.00444657, -0.02665789]) and array([1, 1, 1]) 246s Multiply np.complex128(19.262188959416285+0.036j) and 0.9624501586797809 246s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 246s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 246s Multiply array([[-1., 0., 0.], 246s [ 0., -1., 0.], 246s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 246s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 246s Multiply array([1, 1, 1]) and array([-0.4549, -0.6092, -0.2873]) 246s Multiply 6.283185307179586 and -1.3514 246s Multiply np.complex128(18.53889682051013+0.03464820571247211j) and (-0.5948789050974785-0.803815332193922j) 246s Multiply -1 and array([1, 1, 1]) 246s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 246s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 246s [ 0., -1., 0.], 246s [ 0., 0., 1.]]) 246s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 246s Multiply array([-1., 1., -1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 246s [ 0.00076432, 0.0043981 , -0.00071585], 246s [ 0.00208999, -0.00071585, 0.02528376]]) 246s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 246s Multiply array([-0.00563989, 0.00434963, -0.0280896 ]) and array([[ 1., 0., 0.], 246s [ 0., -1., 0.], 246s [ 0., 0., 1.]]) 246s Multiply array([-0.00563989, -0.00434963, -0.0280896 ]) and array([1, 1, 1]) 246s Multiply np.complex128(19.262188959416285+0.036j) and 0.9626367734104639 246s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 246s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 246s Multiply array([[ 1., 0., 0.], 246s [ 0., -1., 0.], 246s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 246s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 246s Multiply array([1, 1, 1]) and array([ 0.9549, -0.1092, 0.2873]) 246s Multiply 6.283185307179586 and 1.133 246s Multiply np.complex128(18.542491428715156+0.0346549238427767j) and (0.6706855765367199+0.7417417727387393j) 246s _space_group.multiplicity: is_value True provide_value True value 4 246s Adding _refln.f_complex, found pre-existing names: ['_refln.sin_theta_over_lambda', '_refln.form_factor_table', '_refln.f_meas', '_refln.hkl', '_refln.index_l', '_refln.index_k', '_refln.index_h'] 246s _refln.sin_theta_over_lambda: is_value True provide_value False value [0.30490917676688184, 0.11099266814183358, 0.11971570659257974] 246s Turning [0.30490917676688184, 0.11099266814183358, 0.11971570659257974] into string 246s _refln.f_complex: is_value True provide_value True value [(-24.483011935688943-0.14531513873147284j), (-32.10013070476691-0.022105624142555236j), (6.968572973478574+0.03567944175180271j)] 247s Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.dispersion'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site.type_symbol', '_atom_site.tensor_beta'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23', '_atom_site_aniso.matrix_u'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table', '_refln.f_complex'], 9: ['_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t', '_space_group_symop.rt']}. 247s Set _refln.f_complex to derived value [(-24.483011935688943-0.14531513873147284j), (-32.10013070476691-0.022105624142555236j), (6.968572973478574+0.03567944175180271j)] 247s Function passed variables (-24.483011935688943-0.14531513873147284j) 247s Function passed variables (-32.10013070476691-0.022105624142555236j) 247s Function passed variables (6.968572973478574+0.03567944175180271j) 247s Adding _refln.f_calc, found pre-existing names: ['_refln.sin_theta_over_lambda', '_refln.form_factor_table', '_refln.f_meas', '_refln.hkl', '_refln.index_l', '_refln.f_complex', '_refln.index_k', '_refln.index_h'] 247s _refln.sin_theta_over_lambda: is_value True provide_value False value [0.30490917676688184, 0.11099266814183358, 0.11971570659257974] 247s Turning [0.30490917676688184, 0.11099266814183358, 0.11971570659257974] into string 247s _refln.f_calc: is_value True provide_value False value [24.483443179680258, 32.10013831623998, 6.968664313142063] 247s Turning [24.483443179680258, 32.10013831623998, 6.968664313142063] into string 247s Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.dispersion'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site.type_symbol', '_atom_site.tensor_beta'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23', '_atom_site_aniso.matrix_u'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table', '_refln.f_complex', '_refln.f_calc'], 9: ['_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t', '_space_group_symop.rt']} 247s Set _refln.F_calc to derived value [24.483443179680258, 32.10013831623998, 6.968664313142063] 247s CIF_CORE3.0.06 is a DDLm dictionary 247s Import mode All applied to following frames 247s ['_diffrn_refln.counts_bg_1', '_atom_site_aniso.u_33', '_geom_hbond.atom_site_label_d', '_diffrn_orient_matrix.ub_22', '_atom_site.label_component_6', '_diffrn_standard_refln.index_k', '_atom_site_aniso.b_13', '_atom_type.element_symbol', '_geom_contact.atom_site_label_2', '_diffrn_orient_refln.angle_omega', '_reflns.limit_h_min', '_reflns.limit_l_min', '_exptl_crystal_face.diffr_kappa', '_atom_type_scat.hi_ang_fox_c2', '_diffrn_orient_matrix.ub_31', '_atom_site.cartn_x_su', '_geom_torsion.site_symmetry_4', '_atom_site_aniso.u_33_su', '_atom_type_scat.cromer_mann_b2', '_diffrn_orient_refln.angle_kappa', '_diffrn_refln.counts_total', '_atom_site_aniso.b_23_su', '_cell_measurement_refln.index_k', '_diffrn_reflns_transf_matrix.12', '_diffrn_orient_refln.angle_chi', '_atom_site.cartn_y_su', '_cell.length_a', '_diffrn_refln.index_k', '_atom_site_aniso.u_23_su', '_diffrn_orient_matrix.ub_32', '_diffrn_refln.angle_psi', '_atom_site.label_component_4', '_cell_measurement_refln.index_h', '_atom_site_aniso.b_22', '_cell.angle_gamma_su', '_cell_measurement_refln.index_l', '_geom_torsion.atom_site_label_2', '_exptl_crystal_face.diffr_chi', '_geom_angle.site_symmetry_3', '_diffrn_refln.index_h', '_exptl_crystal_face.diffr_psi', '_geom_angle.site_symmetry_1', '_atom_sites_cartn_transform.vec_2', '_cell.angle_beta', '_atom_sites_fract_transform.mat_22', '_atom_site_aniso.b_11_su', '_atom_sites_fract_transform.mat_13', '_reflns.limit_k_min', '_diffrn_reflns_transf_matrix.13', '_geom_bond.atom_site_label_1', '_diffrn_refln.counts_bg_2', '_diffrn_reflns.limit_l_min', '_atom_site_aniso.u_11', '_atom_sites_cartn_transform.mat_11', '_diffrn_orient_matrix.ub_13', '_diffrn_reflns.limit_l_max', '_atom_sites_fract_transform.mat_11', '_display_colour.blue', '_refln.index_l', '_diffrn_orient_refln.angle_psi', '_atom_sites_fract_transform.mat_23', '_atom_type.atomic_mass', '_atom_sites_fract_transform.mat_31', '_geom_angle.atom_site_label_3', '_atom_site_aniso.b_33', '_atom_site_aniso.b_11', '_diffrn_reflns_transf_matrix.11', '_geom_bond.site_symmetry_1', '_atom_site.fract_y_su', '_geom_torsion.atom_site_label_4', '_reflns.limit_l_max', '_atom_site.fract_z_su', '_diffrn_refln.counts_peak', '_space_group.name_h-m_ref', '_atom_site.label_component_2', '_cell.angle_beta_su', '_atom_site_aniso.u_23', '_geom_torsion.site_symmetry_2', '_diffrn_orient_refln.index_l', '_atom_sites_cartn_transform.mat_33', '_geom_torsion.atom_site_label_3', '_atom_site.label_component_1', '_atom_sites_cartn_transform.mat_31', '_geom_angle.atom_site_label_1', '_diffrn_orient_refln.index_k', '_atom_sites_fract_transform.mat_33', '_atom_site_aniso.u_11_su', '_atom_sites_cartn_transform.mat_23', '_cell.length_b_su', '_exptl_crystal_appearance.hue', '_atom_site.label_component_3', '_geom_bond.atom_site_label_2', '_atom_site.fract_z', '_cell.angle_alpha_su', '_diffrn_orient_matrix.ub_11', '_atom_sites_fract_transform.vec_3', '_display_colour.red', '_diffrn_reflns_transf_matrix.31', '_atom_site.fract_y', '_atom_site_aniso.b_13_su', '_geom_torsion.site_symmetry_3', '_diffrn_reflns.limit_h_min', '_diffrn_standard_refln.index_h', '_cell.angle_gamma', '_atom_site_aniso.u_13_su', '_atom_type_scat.hi_ang_fox_c1', '_diffrn_reflns_transf_matrix.22', '_atom_site.label', '_atom_type.electron_count', '_atom_type_scat.cromer_mann_c', '_diffrn_orient_refln.index_h', '_model_site.symop', '_atom_site_aniso.u_22', '_geom_angle.site_symmetry_2', '_atom_site.fract_x', '_atom_type.atomic_number', '_diffrn_orient_matrix.ub_23', '_atom_site.cartn_z', '_atom_sites_fract_transform.mat_12', '_diffrn_orient_matrix.ub_12', '_atom_type_scat.cromer_mann_b1', '_geom_hbond.site_symmetry_h', '_atom_type.display_colour', '_atom_site_aniso.b_12_su', '_diffrn_refln.angle_phi', '_diffrn_refln.angle_theta', '_reflns.limit_h_max', '_geom_torsion.atom_site_label_1', '_atom_type_scat.hi_ang_fox_c0', '_diffrn_source.target', '_geom_torsion.site_symmetry_1', '_geom_hbond.atom_site_label_h', '_diffrn_reflns_transf_matrix.23', '_atom_type_scat.dispersion_imag_mo', '_diffrn_orient_matrix.ub_33', '_atom_site_aniso.b_23', '_exptl_crystal_face.index_h', '_refln.index_k', '_diffrn_refln.counts_net', '_diffrn_orient_matrix.ub_21', '_atom_site.cartn_x', '_atom_sites_cartn_transform.vec_1', '_cell.angle_alpha', '_atom_type_scat.cromer_mann_b4', '_atom_site.fract_x_su', '_geom_hbond.site_symmetry_d', '_atom_sites_cartn_transform.mat_12', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.cromer_mann_a3', '_cell.length_c', '_reflns.limit_k_max', '_exptl_crystal_face.index_k', '_diffrn_reflns_transf_matrix.21', '_diffrn_refln.angle_kappa', '_atom_site_aniso.b_22_su', '_diffrn_orient_refln.angle_theta', '_cell.length_a_su', '_atom_site_aniso.u_12_su', '_atom_type_scat.cromer_mann_a2', '_geom_contact.site_symmetry_1', '_atom_sites_cartn_transform.vec_3', '_atom_type.radius_bond', '_atom_sites_cartn_transform.mat_22', '_atom_site.cartn_y', '_atom_sites_cartn_transform.mat_21', '_atom_type_scat.dispersion_real_cu', '_atom_sites_fract_transform.mat_32', '_geom_contact.atom_site_label_1', '_geom_hbond.site_symmetry_a', '_atom_site_aniso.b_33_su', '_diffrn_refln.angle_chi', '_atom_sites_cartn_transform.mat_32', '_atom_sites_fract_transform.vec_1', '_cell.length_b', '_atom_site.cartn_z_su', '_atom_type_scat.cromer_mann_b3', '_atom_site_aniso.u_13', '_diffrn_refln.index_l', '_diffrn_reflns_transf_matrix.32', '_atom_site_aniso.b_12', '_atom_sites_fract_transform.vec_2', '_atom_type_scat.hi_ang_fox_c3', '_diffrn_orient_refln.angle_phi', '_geom_contact.site_symmetry_2', '_atom_type_scat.cromer_mann_a1', '_diffrn_reflns.limit_k_min', '_display_colour.green', '_refln.index_h', '_atom_type_scat.dispersion_real_mo', '_diffrn_reflns.limit_h_max', '_geom_hbond.atom_site_label_a', '_diffrn_standard_refln.index_l', '_diffrn_refln.angle_omega', '_exptl_crystal_face.diffr_phi', '_atom_sites_cartn_transform.mat_13', '_exptl_crystal_face.index_l', '_model_site.display_colour', '_atom_site_aniso.u_22_su', '_cell.length_c_su', '_diffrn_reflns.limit_k_max', '_space_group.name_schoenflies', '_atom_type_scat.cromer_mann_a4', '_atom_site.label_component_0', '_atom_site.label_component_5', '_atom_site_aniso.u_12', '_geom_bond.site_symmetry_2', '_display_colour.hue', '_diffrn_reflns_transf_matrix.33', '_atom_sites_fract_transform.mat_21'] 247s TEMPL_ATTR1.4.08 is a DDLm dictionary 247s Import mode All applied to following frames 247s [] 247s Loopable cats:[] 247s Expansion list:{} 247s Expansion cat/obj values: {} 247s Keys for categories{} 247s Added file:///tmp/autopkgtest.Sdh1QQ/build.422/src/dictionaries/templ_attr.cif to cached dictionaries 247s COM_VAL1.4.05 is a DDLm dictionary 247s Import mode All applied to following frames 247s [] 247s Loopable cats:[] 247s Expansion list:{} 247s Expansion cat/obj values: {} 247s Keys for categories{} 247s Added file:///tmp/autopkgtest.Sdh1QQ/build.422/src/dictionaries/templ_enum.cif to cached dictionaries 247s Loopable cats:['diffrn_standard_refln', 'diffrn_radiation_wavelength', 'geom_hbond', 'diffrn_orient_refln', 'atom_site_aniso', 'space_group_wyckoff', 'publ_author', 'diffrn_attenuator', 'refine_ls_class', 'publ_manuscript_incl_extra', 'atom_type', 'model_site', 'audit_link', 'reflns_class', 'display_colour', 'valence_ref', 'journal_index', 'reflns_shell', 'publ_body', 'geom_contact', 'citation_author', 'valence_param', 'diffrn_refln', 'atom_type_scat', 'publ_contact_author', 'space_group_symop', 'diffrn_scale_group', 'geom_angle', 'cell_measurement_refln', 'geom_bond', 'chemical_conn_atom', 'reflns_scale', 'chemical_conn_bond', 'geom_torsion', 'exptl_crystal_face', 'citation', 'refln', 'citation_editor', 'audit_contact_author', 'audit_author', 'atom_site', 'diffrn_reflns_class', 'space_group_generator'] 247s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 247s Expansion cat/obj values: {('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12']} 247s Keys for categories{'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'publ_author': [['_publ_author.name']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'refine_ls_class': [['_refine_ls_class.code']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'model_site': [['_model_site.label', '_model_site.symop']], 'audit_link': [['_audit_link.block_code']], 'reflns_class': [['_reflns_class.code']], 'display_colour': [['_display_colour.hue']], 'valence_ref': [['_valence_ref.id']], 'journal_index': [['_journal_index.id']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'publ_body': [['_publ_body.label']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'valence_param': [['_valence_param.id']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'publ_contact_author': [['_publ_contact_author.name']], 'space_group_symop': [['_space_group_symop.id']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'reflns_scale': [['_reflns_scale.group_code']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'citation': [['_citation.id']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'audit_contact_author': [['_audit_contact_author.name']], 'audit_author': [['_audit_author.name']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'space_group_generator': [['_space_group_generator.key']]} 247s Doing full dictionary initialisation 247s Target id: _diffrn_orient_matrix.ubij 247s Found explicit loop category alias: o for diffrn_orient_matrix 247s Target id: _space_group_symop.r 247s Target id: _refln.sin_theta_over_lambda 247s Found explicit loop category alias: r for refln 247s Target id: _cell.atomic_mass 247s Target id: _cell.metric_tensor 247s Found explicit loop category alias: c for cell 247s Target id: _geom_hbond.distance_da 247s Found explicit loop category alias: g for geom_hbond 247s Found category used as item tag: subscribing 247s Set sub_subject to atom_site 247s Found category used as item tag: subscribing 247s Set sub_subject to atom_site 247s Target id: _display_colour.rgb 247s Found explicit loop category alias: c for display_colour 247s Target id: _atom_site.cartn_xyz 247s Found explicit loop category alias: a for atom_site 247s Target id: _atom_site_aniso.matrix_u 247s Found explicit loop category alias: a for atom_site_aniso 247s Target id: _refln.form_factor_table 247s Found explicit loop category alias: r for refln 247s Target id: _exptl_crystal.density_diffrn 247s Target id: _refine_ls.f_calc_precision 247s Target id: _atom_type_scat.dispersion 247s Found explicit loop category alias: s for atom_type_scat 247s Target id: _refine_diff.density_rms 247s Target id: _refln.a_calc 247s Target id: _refln.f_meas 247s Target id: _model_site.adp_matrix_beta 247s Found explicit loop category alias: m for model_site 247s Set sub_subject to atom_site 247s Set sub_subject to space_group_symop 247s Target id: _refln.f_meas_su 247s Target id: _space_group_symop.seitz_matrix 247s Target id: _refine_ls.r_factor_all 247s Target id: _atom_type_scat.cromer_mann_coeffs 247s Found explicit loop category alias: t for atom_type_scat 247s Target id: _geom_contact.distance 247s Found explicit loop category alias: c for geom_contact 247s Found category used as item tag: subscribing 247s Set sub_subject to atom_site 247s Target id: _atom_sites_cartn_transform.mat_11 247s Target id: atom_type 247s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 247s typelist = list() 247s __pyallitems = {'_atom_site.Cartn_y_su', '_atom_site.disorder_assembly', '_atom_site_aniso.B_23_su', '_atom_site.fract_y', '_atom_site_aniso.B_22', '_atom_site.calc_flag', '_atom_site.label_component_6', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_12', '_atom_site.Cartn_x_su', '_atom_site.refinement_flags_occupancy', '_atom_site.Cartn_z', '_atom_site.Cartn_x', '_atom_site.Cartn_y', '_atom_site_aniso.U_13_su', '_atom_site.U_iso_or_equiv', '_atom_site.type_symbol', '_atom_site.calc_attached_atom', '_atom_site.label', '_atom_site.Wyckoff_symbol', '_atom_site.constraints', '_atom_site.chemical_conn_number', '_atom_site.occupancy_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_23', '_atom_site_aniso.U_23_su', '_atom_site_aniso.matrix_B', '_atom_site.fract_x', '_atom_site_aniso.ratio', '_atom_site.fract_xyz', '_atom_site.tensor_beta', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.B_12_su', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22', '_atom_site.description', '_atom_site.fract_y_su', '_atom_site.fract_z_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_11_su', '_atom_site.label_component_2', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_11_su', '_atom_site.restraints', '_atom_site_aniso.U_11', '_atom_site_aniso.U_12_su', '_atom_site.adp_type', '_atom_site_aniso.B_22_su', '_atom_site.occupancy', '_atom_site_aniso.B_13', '_atom_site.label_component_1', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_12', '_atom_site.label_component_4', '_atom_site.disorder_group', '_atom_site.refinement_flags', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_23', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.B_33_su', '_atom_site.fract_x_su', '_atom_site.site_symmetry_order', '_atom_site.B_iso_or_equiv', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_11', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_13', '_atom_site.label_component_3', '_atom_site_aniso.B_33', '_atom_site.fract_z', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_0', '_atom_site_aniso.U_22_su', '_atom_site.label_component_5', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Cartn_z_su', '_atom_site.attached_hydrogens'} 247s print('names in cat = %s' % repr(__pyallitems)) 247s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 247s print('names in cat -> %s' % repr(__pycitems)) 247s if len(__pycitems)==0: 247s __pydummy = ciffile['_atom_site.label'] 247s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 247s print('After category creation, names in cat ->' + repr(__pycitems)) 247s 247s __loop_range1 = range(len(ciffile[__pycitems[0]])) 247s for __pi1 in __loop_range1: 247s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 247s if type not in typelist: 247s typelist = drel_runtime.aug_append(typelist,type) 247s 247s 247s 247s for type in copy(typelist): 247s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 247s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 247s 247s 247s 247s Target id: _cell.volume 247s Found explicit loop category alias: c for cell 247s Target id: model_site 247s Found category used as item tag: subscribing 247s Set sub_subject to atom_type 247s Found category used as item tag: subscribing 247s Set sub_subject to atom_type 247s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 247s atomlist = list() 247s __pyallitems = {'_atom_site.Cartn_y_su', '_atom_site.disorder_assembly', '_atom_site_aniso.B_23_su', '_atom_site.fract_y', '_atom_site_aniso.B_22', '_atom_site.calc_flag', '_atom_site.label_component_6', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_12', '_atom_site.Cartn_x_su', '_atom_site.refinement_flags_occupancy', '_atom_site.Cartn_z', '_atom_site.Cartn_x', '_atom_site.Cartn_y', '_atom_site_aniso.U_13_su', '_atom_site.U_iso_or_equiv', '_atom_site.type_symbol', '_atom_site.calc_attached_atom', '_atom_site.label', '_atom_site.Wyckoff_symbol', '_atom_site.constraints', '_atom_site.chemical_conn_number', '_atom_site.occupancy_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_23', '_atom_site_aniso.U_23_su', '_atom_site_aniso.matrix_B', '_atom_site.fract_x', '_atom_site_aniso.ratio', '_atom_site.fract_xyz', '_atom_site.tensor_beta', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.B_12_su', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22', '_atom_site.description', '_atom_site.fract_y_su', '_atom_site.fract_z_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_11_su', '_atom_site.label_component_2', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_11_su', '_atom_site.restraints', '_atom_site_aniso.U_11', '_atom_site_aniso.U_12_su', '_atom_site.adp_type', '_atom_site_aniso.B_22_su', '_atom_site.occupancy', '_atom_site_aniso.B_13', '_atom_site.label_component_1', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_12', '_atom_site.label_component_4', '_atom_site.disorder_group', '_atom_site.refinement_flags', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_23', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.B_33_su', '_atom_site.fract_x_su', '_atom_site.site_symmetry_order', '_atom_site.B_iso_or_equiv', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_11', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_13', '_atom_site.label_component_3', '_atom_site_aniso.B_33', '_atom_site.fract_z', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_0', '_atom_site_aniso.U_22_su', '_atom_site.label_component_5', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Cartn_z_su', '_atom_site.attached_hydrogens'} 247s print('names in cat = %s' % repr(__pyallitems)) 247s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 247s print('names in cat -> %s' % repr(__pycitems)) 247s if len(__pycitems)==0: 247s __pydummy = ciffile['_atom_site.label'] 247s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 247s print('After category creation, names in cat ->' + repr(__pycitems)) 247s 247s __loop_range1 = range(len(ciffile[__pycitems[0]])) 247s for __pi1 in __loop_range1: 247s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 247s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 247s 247s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 247s 247s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 247s 247s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 247s 247s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 247s 247s 247s molelist = list() 247s dmin = ciffile['_geom.bond_distance_min'] 247s m = 0 247s n = 0 247s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 247s if m1!=0: 247s continue 247s 247s m = drel_runtime.aug_add(m,1) 247s 247s n = drel_runtime.aug_add(n,1) 247s 247s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 247s 247s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 247s 247s while True: 247s connect = "no" 247s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 247s if m2!=m: 247s continue 247s 247s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 247s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 247s __pyallitems = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 247s print('names in cat = %s' % repr(__pyallitems)) 247s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 247s print('names in cat -> %s' % repr(__pycitems)) 247s if len(__pycitems)==0: 247s __pydummy = ciffile['_space_group_symop.id'] 247s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 247s print('After category creation, names in cat ->' + repr(__pycitems)) 247s 247s __loop_range2 = range(len(ciffile[__pycitems[0]])) 247s for ns in __loop_range2: 247s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 247s bxyz,tran = Closest( axyz,a2,ciffile) 247s 247s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 247s 247s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 247s 247s if d>dmin and d %s' % repr(__pycitems)) 247s if len(__pycitems)==0: 247s __pydummy = ciffile['_model_site.label'] 247s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 247s print('After category creation, names in cat ->' + repr(__pycitems)) 247s 247s __loop_range1 = range(len(ciffile[__pycitems[0]])) 247s for __pi1 in __loop_range1: 247s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 247s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 247s 247s __pyallitems = {'_model_site.index', '_model_site.type_symbol', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.radius_contact', '_model_site.adp_matrix_beta'} 247s print('names in cat = %s' % repr(__pyallitems)) 247s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 247s print('names in cat -> %s' % repr(__pycitems)) 247s if len(__pycitems)==0: 247s __pydummy = ciffile['_model_site.label'] 247s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 247s print('After category creation, names in cat ->' + repr(__pycitems)) 247s 247s __loop_range2 = range(len(ciffile[__pycitems[0]])) 247s for __pi2 in __loop_range2: 247s if ciffile["_model_site.symop"][__pi2]!='1_555': 247s continue 247s 247s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 247s 247s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 247s 247s label = ciffile["_model_site.label"][__pi2] 247s 247s __pyallitems = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 247s print('names in cat = %s' % repr(__pyallitems)) 247s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 247s print('names in cat -> %s' % repr(__pycitems)) 247s if len(__pycitems)==0: 247s __pydummy = ciffile['_space_group_symop.id'] 247s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 247s print('After category creation, names in cat ->' + repr(__pycitems)) 247s 247s __loop_range3 = range(len(ciffile[__pycitems[0]])) 247s for ns in __loop_range3: 247s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) 247s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 247s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 247s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 247s tran = list( StarList([i,j,k])) 247s bxyz = drel_runtime.drel_add(axyz,tran) 247s 247s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 247s 247s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 247s 247s if dradc: 247s continue 247s 247s 247s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 247s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 247s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 247s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 247s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 247s 247s 247s 247s 247s 247s 247s 247s 247s 247s 247s 247s 247s Target id: _exptl_crystal.f_000 247s Target id: _geom_hbond.angle_dha 247s Found explicit loop category alias: a for geom_hbond 247s Found category used as item tag: subscribing 247s Set sub_subject to atom_site 247s Target id: _atom_sites_cartn_transform.mat_23 247s Target id: _atom_type.key 247s Target id: _refln.a_meas 247s Target id: _refln.f_calc 247s Target id: _cell.reciprocal_angle_alpha 247s Found explicit loop category alias: c for cell 247s Target id: _refine_diff.density_min 247s Target id: _refln.f_squared_meas 247s Target id: _cell.reciprocal_vector_c 247s Found explicit loop category alias: c for cell 247s Target id: _cell.vector_b 247s Target id: _cell.reciprocal_orthogonal_matrix 247s Target id: _atom_type_scat.dispersion_imag 247s Found explicit loop category alias: q for atom_type_scat 247s Target id: _refln.b_meas 247s Target id: _atom_site.type_symbol 247s Target id: _refln.f_squared_calc 247s Target id: _atom_site.fract_xyz 247s Found explicit loop category alias: a for atom_site 247s Target id: _cell.reciprocal_length_c 247s Target id: _atom_site.tensor_beta 247s Found explicit loop category alias: a for atom_site 247s Target id: _model_site.radius_contact 247s Found explicit loop category alias: m for model_site 247s Found category used as item tag: subscribing 247s Set sub_subject to atom_type 247s Target id: _space_group.crystal_system 247s Target id: _space_group_symop.t 247s Target id: _cell.orthogonal_matrix 247s Found explicit loop category alias: c for cell 247s Target id: _reflns.limit_min 247s Found explicit loop category alias: t for reflns 247s Target id: _cell.reciprocal_metric_tensor 247s Found explicit loop category alias: c for cell 247s Target id: _exptl_crystal_face.hkl 247s Found explicit loop category alias: f for exptl_crystal_face 247s Target id: _atom_sites_fract_transform.matrix 247s Found explicit loop category alias: a for atom_sites_fract_transform 247s Target id: _atom_sites_fract_transform.vector 247s Found explicit loop category alias: t for atom_sites_fract_transform 247s Target id: _cell.reciprocal_angle_beta 247s Found explicit loop category alias: c for cell 247s Target id: _refln.d_spacing 247s Target id: _space_group_symop.id 247s Target id: _refln.intensity_calc 247s Target id: _atom_sites_cartn_transform.mat_12 247s Target id: _refln.phase_calc 247s Target id: geom_angle 247s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 247s dmin = ciffile['_geom.bond_distance_min'] 247s __pyallitems = {'_model_site.index', '_model_site.type_symbol', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.radius_contact', '_model_site.adp_matrix_beta'} 247s print('names in cat = %s' % repr(__pyallitems)) 247s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 247s print('names in cat -> %s' % repr(__pycitems)) 247s if len(__pycitems)==0: 247s __pydummy = ciffile['_model_site.label'] 247s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 247s print('After category creation, names in cat ->' + repr(__pycitems)) 247s 247s __loop_range1 = range(len(ciffile[__pycitems[0]])) 247s for i in __loop_range1: 247s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 247s __pyallitems = {'_model_site.index', '_model_site.type_symbol', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.radius_contact', '_model_site.adp_matrix_beta'} 247s print('names in cat = %s' % repr(__pyallitems)) 247s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 247s print('names in cat -> %s' % repr(__pycitems)) 247s if len(__pycitems)==0: 247s __pydummy = ciffile['_model_site.label'] 247s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 247s print('After category creation, names in cat ->' + repr(__pycitems)) 247s 247s __loop_range2 = range(len(ciffile[__pycitems[0]])) 247s for j in __loop_range2: 247s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 247s continue 247s 247s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 247s 247s d1 = numpy.linalg.norm( v1) 247s 247s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 247s continue 247s 247s 247s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 247s 247s __pyallitems = {'_model_site.index', '_model_site.type_symbol', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.radius_contact', '_model_site.adp_matrix_beta'} 247s print('names in cat = %s' % repr(__pyallitems)) 247s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 247s print('names in cat -> %s' % repr(__pycitems)) 247s if len(__pycitems)==0: 247s __pydummy = ciffile['_model_site.label'] 247s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 247s print('After category creation, names in cat ->' + repr(__pycitems)) 247s 247s __loop_range3 = range(len(ciffile[__pycitems[0]])) 247s __loop_range3 = [a for a in __loop_range3 if a > j] 247s for k in __loop_range3: 247s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 247s continue 247s 247s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 247s 247s d2 = numpy.linalg.norm( v2) 247s 247s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 247s continue 247s 247s 247s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 247s 247s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 247s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 247s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 247s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 247s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 247s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 247s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 247s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 247s 247s 247s 247s 247s 247s 247s 247s 247s Target id: _diffrn_reflns_transf_matrix.tij 247s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 247s Target id: _atom_site_aniso.matrix_b 247s Found explicit loop category alias: a for atom_site_aniso 247s Target id: _atom_type_scat.hi_ang_fox_coeffs 247s Found explicit loop category alias: t for atom_type_scat 247s Target id: _atom_type.number_in_cell 247s Found explicit loop category alias: t for atom_type 247s Target id: _geom_hbond.distance_ha 247s Found explicit loop category alias: g for geom_hbond 247s Found category used as item tag: subscribing 247s Set sub_subject to atom_site 247s Found category used as item tag: subscribing 247s Set sub_subject to atom_site 247s Target id: geom_bond 247s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 247s dmin = ciffile['_geom.bond_distance_min'] 247s __pyallitems = {'_model_site.index', '_model_site.type_symbol', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.radius_contact', '_model_site.adp_matrix_beta'} 247s print('names in cat = %s' % repr(__pyallitems)) 247s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 247s print('names in cat -> %s' % repr(__pycitems)) 247s if len(__pycitems)==0: 247s __pydummy = ciffile['_model_site.label'] 247s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 247s print('After category creation, names in cat ->' + repr(__pycitems)) 247s 247s __loop_range1 = range(len(ciffile[__pycitems[0]])) 247s for i in __loop_range1: 247s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 247s __pyallitems = {'_model_site.index', '_model_site.type_symbol', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.radius_contact', '_model_site.adp_matrix_beta'} 247s print('names in cat = %s' % repr(__pyallitems)) 247s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 247s print('names in cat -> %s' % repr(__pycitems)) 247s if len(__pycitems)==0: 247s __pydummy = ciffile['_model_site.label'] 247s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 247s print('After category creation, names in cat ->' + repr(__pycitems)) 247s 247s __loop_range2 = range(len(ciffile[__pycitems[0]])) 247s for j in __loop_range2: 247s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 247s continue 247s 247s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 247s 247s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 247s continue 247s 247s 247s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 247s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 247s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 247s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 247s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 247s 247s 247s 247s 247s 247s 247s Target id: _model_site.cartn_xyz 247s Found explicit loop category alias: m for model_site 247s Target id: _exptl_crystal.colour 247s Target id: _space_group_symop.rt 247s Target id: _cell.reciprocal_angle_gamma 247s Found explicit loop category alias: c for cell 247s Target id: _atom_sites_cartn_transform.mat_22 247s Target id: _atom_sites_cartn_transform.mat_21 247s Target id: _space_group.multiplicity 247s Target id: _cell.reciprocal_vector_a 247s Found explicit loop category alias: c for cell 247s Target id: geom_torsion 247s Syntax error at position 1410, line 47388 token =, value = 247s Surrounding text: .atom_site_label_1 = m1.label 247s .atom_site_label_2 *= m2.label 247s .atom_site_label_3 = m3.label 247s 247s Syntax error in method for geom_torsion; leaving as is 247s ("", 'SyntaxError()') 247s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 247s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 247s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 247s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 247s ~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 247s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 247s tok = call_errorfunc(self.errorfunc, errtoken, self) 247s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 247s r = errorfunc(token) 247s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 247s raise SyntaxError 247s None 247s Target id: _atom_sites_cartn_transform.mat_32 247s Target id: _diffrn_standard_refln.hkl 247s Found explicit loop category alias: d for diffrn_standard_refln 247s Target id: _refln.b_calc 247s Target id: _cell_measurement_refln.hkl 247s Found explicit loop category alias: c for cell_measurement_refln 247s Target id: _atom_type.radius_contact 247s Target id: _cell.reciprocal_length_a 247s Target id: _model_site.adp_eigen_system 247s Target id: _atom_type_scat.dispersion_real 247s Found explicit loop category alias: q for atom_type_scat 247s Target id: _model_site.radius_bond 247s Found explicit loop category alias: m for model_site 247s Found category used as item tag: subscribing 247s Set sub_subject to atom_type 247s Target id: _model_site.fract_xyz 247s Found explicit loop category alias: m for model_site 247s Found category used as item tag: subscribing 247s Set sub_subject to atom_site 247s Target id: _diffrn_orient_refln.hkl 247s Found explicit loop category alias: a for diffrn_orient_refln 247s Target id: _geom_bond.distance 247s Found explicit loop category alias: b for geom_bond 247s Found category used as item tag: subscribing 247s Set sub_subject to atom_site 247s Target id: _atom_sites_cartn_transform.mat_13 247s Target id: _refine_diff.density_max 247s Target id: _reflns.limit_max 247s Found explicit loop category alias: t for reflns 247s Target id: _cell.convert_uij_to_betaij 247s Found explicit loop category alias: c for cell 247s Target id: _refln.f_squared_meas_su 247s Target id: _atom_site_aniso.type_symbol 247s Target id: _geom_angle.value 247s Found explicit loop category alias: a for geom_angle 247s Found category used as item tag: subscribing 247s Set sub_subject to atom_site 247s Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] 247s Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] 247s Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 247s Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] 247s Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] 247s Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"] 247s Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] 247s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 247s def SymKey (s,ciffile): 247s if s=='.': 247s n = 1 247s 247s else: 247s n = int( s[0]) 247s 247s SymKey = n 247s 247s 247s return SymKey 247s 247s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 247s def Closest (v,w,ciffile): 247s d = numpy.subtract(v,w) 247s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 247s 247s Closest = list( [drel_runtime.drel_add(v,t),t]) 247s 247s 247s return Closest 247s 247s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 247s def AtomType (s,ciffile): 247s m = len( s) 247s n = 1 247s 247s if m>1 and s[1] not in '0123456789': 247s n = 2 247s 247s 247s if m>2 and s[2] in '+-': 247s n = 3 247s 247s 247s if m>3 and s[3] in '+-': 247s n = 4 247s 247s 247s AtomType = s[0:n] 247s 247s 247s return AtomType 247s 247s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 247s def SeitzFromJones (j,ciffile): 247s joneschrs = "123456xyz/,+- " 247s s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') 247s 247s axis = 0 247s 247s sign = 1 247s 247s inum = 0 247s 247s for i in range(0,numpy.subtract(len( j),1)+1,1): 247s c = j[i] 247s if c not in joneschrs: 247s print( 'illegal char in symmetry xyz') 247s 247s 247s if c==' ': 247s continue 247s 247s 247s if c==',': 247s axis = drel_runtime.aug_add(axis,1) 247s inum = 0 247s 247s sign = 1 247s 247s 247s elif c=='+': 247s sign = drel_runtime.drel_dot(+1,1) 247s 247s elif c=='-': 247s sign = drel_runtime.drel_dot(-1,1) 247s 247s elif c=='x': 247s s[axis,0] = sign 247s 247s elif c=='y': 247s s[axis,1] = sign 247s 247s elif c=='z': 247s s[axis,2] = sign 247s 247s else: 247s if inum==0: 247s m = int( c) 247s 247s if inum==1 and c!='/': 247s print( 'illegal num in symmetry xyz') 247s 247s 247s if inum==2: 247s n = int( c) 247s if n==5: 247s print( 'illegal translation in symmetry xyz') 247s 247s 247s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 247s 247s sign = 1 247s 247s 247s 247s inum = drel_runtime.aug_add(inum,1) 247s 247s 247s 247s 247s 247s SeitzFromJones = s 247s 247s 247s return SeitzFromJones 248s 248s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 248s def Symop (n,t,ciffile): 248s d = drel_runtime.drel_add(t,5) 248s Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) 248s 248s 248s return Symop 248s 248s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 248s def SymLat (s,ciffile): 248s if s[0]==' ': 248s v = StarList([5,5,5]) 248s 248s else: 248s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 248s 248s SymLat = numpy.subtract(v,5) 248s 248s 248s return SymLat 248s 248s Set sub_subject to space_group_symop 248s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 248s def SymEquiv (c,x,ciffile): 248s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 248s SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) 248s 248s 248s return SymEquiv 248s 248s _atom_type.number_in_cell: is_value False provide_value False value ['12', '28', '24'] 248s All recursive calls will set allow_defaults to False 248s Recursion watch: call stack: ['_atom_type.number_in_cell'] 248s Aliases for _atom_type.number_in_cell: [('_atom_type.number_in_cell', ['_atom_type.number_in_cell', '_atom_type_number_in_cell'])] 248s Executing function for _atom_type.number_in_cell: 248s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 248s Function passed variables 'o' 248s names in cat = {'_atom_site.fract_z_su', '_atom_site.Cartn_y_su', '_atom_site.disorder_assembly', '_atom_site_aniso.B_23_su', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_y', '_atom_site_aniso.U_11_su', '_atom_site.label_component_2', '_atom_site_aniso.B_22', '_atom_site.calc_flag', '_atom_site_aniso.B_13_su', '_atom_site.label_component_6', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_12', '_atom_site_aniso.B_11_su', '_atom_site.Cartn_x_su', '_atom_site.refinement_flags_occupancy', '_atom_site.restraints', '_atom_site_aniso.U_11', '_atom_site.Cartn_z', '_atom_site_aniso.U_12_su', '_atom_site.adp_type', '_atom_site.Cartn_x', '_atom_site_aniso.B_22_su', '_atom_site.occupancy', '_atom_site_aniso.B_13', '_atom_site.Cartn_y', '_atom_site.label_component_1', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_12', '_atom_site_aniso.U_13_su', '_atom_site.label_component_4', '_atom_site.disorder_group', '_atom_site.U_iso_or_equiv', '_atom_site.type_symbol', '_atom_site.calc_attached_atom', '_atom_site.label', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags', '_atom_site.constraints', '_atom_site.chemical_conn_number', '_atom_site.occupancy_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_23', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_23', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.matrix_B', '_atom_site.fract_x', '_atom_site.fract_x_su', '_atom_site_aniso.ratio', '_atom_site.site_symmetry_order', '_atom_site.B_iso_or_equiv', '_atom_site.fract_xyz', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_11', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_13', '_atom_site.tensor_beta', '_atom_site.label_component_3', '_atom_site_aniso.B_33', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.B_12_su', '_atom_site.fract_z', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_0', '_atom_site_aniso.U_22_su', '_atom_site.label_component_5', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Cartn_z_su', '_atom_site.refinement_flags_posn', '_atom_site.attached_hydrogens', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22', '_atom_site.description', '_atom_site.fract_y_su'} 248s names in cat -> ['_atom_site.fract_y', '_atom_site_aniso.U_11', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site_aniso.U_12', '_atom_site.U_iso_or_equiv', '_atom_site.label', '_atom_site_aniso.U_23', '_atom_site.fract_x', '_atom_site_aniso.U_13', '_atom_site.fract_z', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22'] 248s _atom_site.fract_y: is_value False provide_value True value ['.6374(5)', '.5162(5)', '.5707(5)', '.6930(8)', '.6704(8)', '.7488(8)', '.8529(8)', '.8778(9)', '.7975(8)', '.6092(7)'] 248s Recursion watch: call stack: ['_atom_type.number_in_cell', '_atom_site.type_symbol'] 248s Aliases for _atom_site.type_symbol: [('_atom_site.type_symbol', ['_atom_site.type_symbol', '_atom_site_type_symbol'])] 248s Executing function for _atom_site.type_symbol: 248s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 248s Function passed variables 'o1' 248s Function passed variables 'o2' 248s Function passed variables 'o3' 248s Function passed variables 'c1' 248s Function passed variables 'c2' 248s Function passed variables 'c3' 248s Function passed variables 'c4' 248s Function passed variables 'c5' 248s Function passed variables 'c6' 248s Function passed variables 'c7' 248s Adding _atom_site.type_symbol, found pre-existing names: ['_atom_site.occupancy', '_atom_site.fract_z', '_atom_site.fract_y', '_atom_site.label', '_atom_site.fract_x', '_atom_site.adp_type', '_atom_site.u_iso_or_equiv'] 248s _atom_site.occupancy: is_value False provide_value False value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 248s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 248s Loop info:{1: ['_space_group_symop.operation_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.type_symbol'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc']} 248s Set _atom_site.type_symbol to derived value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 248s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 248s Recursion watch: call stack: ['_atom_type.number_in_cell', '_atom_site.site_symmetry_multiplicity'] 248s Aliases for _atom_site.site_symmetry_multiplicity: [('_atom_site.site_symmetry_multiplicity', ['_atom_site.site_symmetry_multiplicity', '_atom_site_site_symmetry_multiplicity', '_atom_site_symmetry_multiplicity', '_atom_site.symmetry_multiplicity'])] 248s Executing function for _atom_site.site_symmetry_multiplicity: 248s Recursion watch: call stack: ['_atom_type.number_in_cell', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_xyz'] 248s Aliases for _atom_site.fract_xyz: [('_atom_site.fract_xyz', ['_atom_site.fract_xyz'])] 248s Executing function for _atom_site.fract_xyz: 248s _atom_site.fract_x: is_value False provide_value True value ['.5505(5)', '.4009(5)', '.2501(5)', '.4170(7)', '.3145(7)', '.2789(8)', '.3417(9)', '.4445(9)', '.4797(8)', '.4549(7)'] 248s _atom_site.fract_y: is_value False provide_value True value ['.6374(5)', '.5162(5)', '.5707(5)', '.6930(8)', '.6704(8)', '.7488(8)', '.8529(8)', '.8778(9)', '.7975(8)', '.6092(7)'] 248s _atom_site.fract_z: is_value False provide_value True value ['.1605(11)', '.2290(11)', '.6014(13)', '.4954(15)', '.6425(16)', '.8378(17)', '.8859(18)', '.7425(18)', '.5487(17)', '.2873(16)'] 248s Function passed variables 0.5505 0.6374 0.1605 248s Function passed variables 0.4009 0.5162 0.229 248s Function passed variables 0.2501 0.5707 0.6014 248s Function passed variables 0.417 0.693 0.4954 248s Function passed variables 0.3145 0.6704 0.6425 248s Function passed variables 0.2789 0.7488 0.8378 248s Function passed variables 0.3417 0.8529 0.8859 248s Function passed variables 0.4445 0.8778 0.7425 248s Function passed variables 0.4797 0.7975 0.5487 248s Function passed variables 0.4549 0.6092 0.2873 248s Adding _atom_site.fract_xyz, found pre-existing names: ['_atom_site.occupancy', '_atom_site.fract_z', '_atom_site.fract_y', '_atom_site.type_symbol', '_atom_site.label', '_atom_site.fract_x', '_atom_site.adp_type', '_atom_site.u_iso_or_equiv'] 248s _atom_site.occupancy: is_value False provide_value False value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 248s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 248s Loop info:{1: ['_space_group_symop.operation_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.type_symbol', '_atom_site.fract_xyz'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc']} 248s Set _atom_site.fract_xyz to derived value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 248s Function passed variables [0.5505, 0.6374, 0.1605] 248s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 248s names in cat -> ['_space_group_symop.operation_xyz'] 248s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 248s Recursion watch: call stack: ['_atom_type.number_in_cell', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.r'] 248s Aliases for _space_group_symop.r: [] 248s Executing function for _space_group_symop.r: 248s Recursion watch: call stack: ['_atom_type.number_in_cell', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.r', '_space_group_symop.seitz_matrix'] 248s Aliases for _space_group_symop.seitz_matrix: [] 248s Executing function for _space_group_symop.seitz_matrix: 248s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 248s Function passed variables '+x,+y,+z' 248s Multiply 1 and 1 248s Multiply 1 and 1 248s Multiply 1 and 1 248s Function passed variables '1/2-x,1/2+y,-z' 248s Multiply 1 and 1 248s Multiply -1 and 1 248s Multiply 1 and 1 248s Multiply 1 and 1 248s Multiply -1 and 1 248s Function passed variables '-x,-y,-z' 248s Multiply -1 and 1 248s Multiply -1 and 1 248s Multiply -1 and 1 248s Function passed variables '1/2+x,1/2-y,+z' 248s Multiply 1 and 1 248s Multiply 1 and 1 248s Multiply 1 and 1 248s Multiply -1 and 1 248s Multiply 1 and 1 248s Adding _space_group_symop.seitz_matrix, found pre-existing names: ['_space_group_symop.operation_xyz'] 248s _space_group_symop.operation_xyz: is_value False provide_value False value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 248s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 248s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.type_symbol', '_atom_site.fract_xyz'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc']} 248s Set _space_group_symop.seitz_matrix to derived value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 248s Function passed variables [[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]] 248s Function passed variables [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]] 248s Function passed variables [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]] 248s Function passed variables [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]] 248s Adding _space_group_symop.r, found pre-existing names: ['_space_group_symop.seitz_matrix', '_space_group_symop.operation_xyz'] 248s _space_group_symop.seitz_matrix: is_value False provide_value False value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 248s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 248s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.type_symbol', '_atom_site.fract_xyz'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc']} 248s Set _space_group_symop.r to derived value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 248s Multiply [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] and [0.5505, 0.6374, 0.1605] 248s Recursion watch: call stack: ['_atom_type.number_in_cell', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.t'] 248s Aliases for _space_group_symop.t: [] 248s Executing function for _space_group_symop.t: 248s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 248s Function passed variables array([[1., 0., 0., 0.], 248s [0., 1., 0., 0.], 248s [0., 0., 1., 0.], 248s [0., 0., 0., 1.]]) 248s Function passed variables array([[-1. , 0. , 0. , 0.5], 248s [ 0. , 1. , 0. , 0.5], 248s [ 0. , 0. , -1. , 0. ], 248s [ 0. , 0. , 0. , 1. ]]) 248s Function passed variables array([[-1., 0., 0., 0.], 248s [ 0., -1., 0., 0.], 248s [ 0., 0., -1., 0.], 248s [ 0., 0., 0., 1.]]) 248s Function passed variables array([[ 1. , 0. , 0. , 0.5], 248s [ 0. , -1. , 0. , 0.5], 248s [ 0. , 0. , 1. , 0. ], 248s [ 0. , 0. , 0. , 1. ]]) 248s Adding _space_group_symop.t, found pre-existing names: ['_space_group_symop.r', '_space_group_symop.seitz_matrix', '_space_group_symop.operation_xyz'] 248s _space_group_symop.r: is_value False provide_value False value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 248s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 248s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.type_symbol', '_atom_site.fract_xyz'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc']} 248s Set _space_group_symop.t to derived value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 248s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 248s Multiply array([[-1., 0., 0.], 248s [ 0., 1., 0.], 248s [ 0., 0., -1.]]) and [0.5505, 0.6374, 0.1605] 248s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 248s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 248s Multiply array([[-1., 0., 0.], 248s [ 0., -1., 0.], 248s [ 0., 0., -1.]]) and [0.5505, 0.6374, 0.1605] 248s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 248s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 248s Multiply array([[ 1., 0., 0.], 248s [ 0., -1., 0.], 248s [ 0., 0., 1.]]) and [0.5505, 0.6374, 0.1605] 248s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 248s Recursion watch: call stack: ['_atom_type.number_in_cell', '_atom_site.site_symmetry_multiplicity', '_space_group.multiplicity'] 248s Aliases for _space_group.multiplicity: [] 248s Executing function for _space_group.multiplicity: 248s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 248s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 248s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 248s Set _space_group.multiplicity to derived value 4 248s Function passed variables [0.4009, 0.5162, 0.229] 248s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 248s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 248s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 248s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 248s Multiply array([[1., 0., 0.], 248s [0., 1., 0.], 248s [0., 0., 1.]]) and [0.4009, 0.5162, 0.229] 248s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 248s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 248s Multiply array([[-1., 0., 0.], 248s [ 0., 1., 0.], 248s [ 0., 0., -1.]]) and [0.4009, 0.5162, 0.229] 248s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 248s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 248s Multiply array([[-1., 0., 0.], 248s [ 0., -1., 0.], 248s [ 0., 0., -1.]]) and [0.4009, 0.5162, 0.229] 248s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 248s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 248s Multiply array([[ 1., 0., 0.], 248s [ 0., -1., 0.], 248s [ 0., 0., 1.]]) and [0.4009, 0.5162, 0.229] 248s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 248s _space_group.multiplicity: is_value True provide_value True value 4 248s Function passed variables [0.2501, 0.5707, 0.6014] 248s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 248s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 248s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 248s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 248s Multiply array([[1., 0., 0.], 248s [0., 1., 0.], 248s [0., 0., 1.]]) and [0.2501, 0.5707, 0.6014] 248s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 248s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 248s Multiply array([[-1., 0., 0.], 248s [ 0., 1., 0.], 248s [ 0., 0., -1.]]) and [0.2501, 0.5707, 0.6014] 248s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 248s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 248s Multiply array([[-1., 0., 0.], 248s [ 0., -1., 0.], 248s [ 0., 0., -1.]]) and [0.2501, 0.5707, 0.6014] 248s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 248s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 248s Multiply array([[ 1., 0., 0.], 248s [ 0., -1., 0.], 248s [ 0., 0., 1.]]) and [0.2501, 0.5707, 0.6014] 248s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 248s _space_group.multiplicity: is_value True provide_value True value 4 248s Function passed variables [0.417, 0.693, 0.4954] 248s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 248s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 248s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 248s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 248s Multiply array([[1., 0., 0.], 248s [0., 1., 0.], 248s [0., 0., 1.]]) and [0.417, 0.693, 0.4954] 248s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 248s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 248s Multiply array([[-1., 0., 0.], 248s [ 0., 1., 0.], 248s [ 0., 0., -1.]]) and [0.417, 0.693, 0.4954] 248s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 248s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 248s Multiply array([[-1., 0., 0.], 248s [ 0., -1., 0.], 248s [ 0., 0., -1.]]) and [0.417, 0.693, 0.4954] 248s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 248s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 248s Multiply array([[ 1., 0., 0.], 248s [ 0., -1., 0.], 248s [ 0., 0., 1.]]) and [0.417, 0.693, 0.4954] 248s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 248s _space_group.multiplicity: is_value True provide_value True value 4 248s Function passed variables [0.3145, 0.6704, 0.6425] 248s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 248s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 248s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 248s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 248s Multiply array([[1., 0., 0.], 248s [0., 1., 0.], 248s [0., 0., 1.]]) and [0.3145, 0.6704, 0.6425] 248s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 248s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 248s Multiply array([[-1., 0., 0.], 248s [ 0., 1., 0.], 248s [ 0., 0., -1.]]) and [0.3145, 0.6704, 0.6425] 248s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 248s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 248s Multiply array([[-1., 0., 0.], 248s [ 0., -1., 0.], 248s [ 0., 0., -1.]]) and [0.3145, 0.6704, 0.6425] 248s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 248s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 248s Multiply array([[ 1., 0., 0.], 248s [ 0., -1., 0.], 248s [ 0., 0., 1.]]) and [0.3145, 0.6704, 0.6425] 248s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 248s _space_group.multiplicity: is_value True provide_value True value 4 248s Function passed variables [0.2789, 0.7488, 0.8378] 248s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 248s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 248s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 248s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 248s Multiply array([[1., 0., 0.], 248s [0., 1., 0.], 248s [0., 0., 1.]]) and [0.2789, 0.7488, 0.8378] 248s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 248s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 248s Multiply array([[-1., 0., 0.], 248s [ 0., 1., 0.], 248s [ 0., 0., -1.]]) and [0.2789, 0.7488, 0.8378] 248s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 248s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 248s Multiply array([[-1., 0., 0.], 248s [ 0., -1., 0.], 248s [ 0., 0., -1.]]) and [0.2789, 0.7488, 0.8378] 248s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 248s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 248s Multiply array([[ 1., 0., 0.], 248s [ 0., -1., 0.], 248s [ 0., 0., 1.]]) and [0.2789, 0.7488, 0.8378] 248s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 248s _space_group.multiplicity: is_value True provide_value True value 4 248s Function passed variables [0.3417, 0.8529, 0.8859] 248s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 248s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 248s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 248s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 248s Multiply array([[1., 0., 0.], 248s [0., 1., 0.], 248s [0., 0., 1.]]) and [0.3417, 0.8529, 0.8859] 248s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 248s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 248s Multiply array([[-1., 0., 0.], 248s [ 0., 1., 0.], 248s [ 0., 0., -1.]]) and [0.3417, 0.8529, 0.8859] 248s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 248s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 248s Multiply array([[-1., 0., 0.], 248s [ 0., -1., 0.], 248s [ 0., 0., -1.]]) and [0.3417, 0.8529, 0.8859] 248s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 248s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 248s Multiply array([[ 1., 0., 0.], 248s [ 0., -1., 0.], 248s [ 0., 0., 1.]]) and [0.3417, 0.8529, 0.8859] 248s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 248s _space_group.multiplicity: is_value True provide_value True value 4 248s Function passed variables [0.4445, 0.8778, 0.7425] 248s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 248s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 248s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 248s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 248s Multiply array([[1., 0., 0.], 248s [0., 1., 0.], 248s [0., 0., 1.]]) and [0.4445, 0.8778, 0.7425] 248s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 248s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 248s Multiply array([[-1., 0., 0.], 248s [ 0., 1., 0.], 248s [ 0., 0., -1.]]) and [0.4445, 0.8778, 0.7425] 248s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 248s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 248s Multiply array([[-1., 0., 0.], 248s [ 0., -1., 0.], 248s [ 0., 0., -1.]]) and [0.4445, 0.8778, 0.7425] 248s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 248s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 248s Multiply array([[ 1., 0., 0.], 248s [ 0., -1., 0.], 248s [ 0., 0., 1.]]) and [0.4445, 0.8778, 0.7425] 248s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 248s _space_group.multiplicity: is_value True provide_value True value 4 248s Function passed variables [0.4797, 0.7975, 0.5487] 248s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 248s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 248s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 248s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 248s Multiply array([[1., 0., 0.], 248s [0., 1., 0.], 248s [0., 0., 1.]]) and [0.4797, 0.7975, 0.5487] 248s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 248s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 248s Multiply array([[-1., 0., 0.], 248s [ 0., 1., 0.], 248s [ 0., 0., -1.]]) and [0.4797, 0.7975, 0.5487] 248s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 248s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 248s Multiply array([[-1., 0., 0.], 248s [ 0., -1., 0.], 248s [ 0., 0., -1.]]) and [0.4797, 0.7975, 0.5487] 248s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 248s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 248s Multiply array([[ 1., 0., 0.], 248s [ 0., -1., 0.], 248s [ 0., 0., 1.]]) and [0.4797, 0.7975, 0.5487] 248s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 248s _space_group.multiplicity: is_value True provide_value True value 4 248s Function passed variables [0.4549, 0.6092, 0.2873] 248s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 248s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 248s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 248s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 248s Multiply array([[1., 0., 0.], 248s [0., 1., 0.], 248s [0., 0., 1.]]) and [0.4549, 0.6092, 0.2873] 248s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 248s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 248s Multiply array([[-1., 0., 0.], 248s [ 0., 1., 0.], 248s [ 0., 0., -1.]]) and [0.4549, 0.6092, 0.2873] 248s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 248s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 248s Multiply array([[-1., 0., 0.], 248s [ 0., -1., 0.], 248s [ 0., 0., -1.]]) and [0.4549, 0.6092, 0.2873] 248s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 248s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 248s Multiply array([[ 1., 0., 0.], 248s [ 0., -1., 0.], 248s [ 0., 0., 1.]]) and [0.4549, 0.6092, 0.2873] 248s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 248s _space_group.multiplicity: is_value True provide_value True value 4 248s Adding _atom_site.site_symmetry_multiplicity, found pre-existing names: ['_atom_site.occupancy', '_atom_site.fract_z', '_atom_site.fract_y', '_atom_site.type_symbol', '_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_xyz', '_atom_site.adp_type', '_atom_site.u_iso_or_equiv'] 248s _atom_site.occupancy: is_value False provide_value False value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000']x 248s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 248s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.type_symbol', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc']} 248s Set _atom_site.site_symmetry_multiplicity to derived value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 248s Multiply 1.0 and 4.0 248s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 248s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 248s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 248s Multiply 1.0 and 4.0 248s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 248s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 248s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 248s Multiply 1.0 and 4.0 248s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 248s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 248s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 248s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 248s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 248s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 248s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 248s Function passed variables 'c' 248s names in cat = {'_atom_site.fract_z_su', '_atom_site.Cartn_y_su', '_atom_site.disorder_assembly', '_atom_site_aniso.B_23_su', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_y', '_atom_site_aniso.U_11_su', '_atom_site.label_component_2', '_atom_site_aniso.B_22', '_atom_site.calc_flag', '_atom_site_aniso.B_13_su', '_atom_site.label_component_6', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_12', '_atom_site_aniso.B_11_su', '_atom_site.Cartn_x_su', '_atom_site.refinement_flags_occupancy', '_atom_site.restraints', '_atom_site_aniso.U_11', '_atom_site.Cartn_z', '_atom_site_aniso.U_12_su', '_atom_site.adp_type', '_atom_site.Cartn_x', '_atom_site_aniso.B_22_su', '_atom_site.occupancy', '_atom_site_aniso.B_13', '_atom_site.Cartn_y', '_atom_site.label_component_1', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_12', '_atom_site_aniso.U_13_su', '_atom_site.label_component_4', '_atom_site.disorder_group', '_atom_site.U_iso_or_equiv', '_atom_site.type_symbol', '_atom_site.calc_attached_atom', '_atom_site.label', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags', '_atom_site.constraints', '_atom_site.chemical_conn_number', '_atom_site.occupancy_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_23', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_23', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.matrix_B', '_atom_site.fract_x', '_atom_site.fract_x_su', '_atom_site_aniso.ratio', '_atom_site.site_symmetry_order', '_atom_site.B_iso_or_equiv', '_atom_site.fract_xyz', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_11', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_13', '_atom_site.tensor_beta', '_atom_site.label_component_3', '_atom_site_aniso.B_33', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.B_12_su', '_atom_site.fract_z', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_0', '_atom_site_aniso.U_22_su', '_atom_site.label_component_5', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Cartn_z_su', '_atom_site.refinement_flags_posn', '_atom_site.attached_hydrogens', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22', '_atom_site.description', '_atom_site.fract_y_su'} 248s names in cat -> ['_atom_site.site_symmetry_multiplicity', '_atom_site.fract_y', '_atom_site_aniso.U_11', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site_aniso.U_12', '_atom_site.U_iso_or_equiv', '_atom_site.type_symbol', '_atom_site.label', '_atom_site_aniso.U_23', '_atom_site.fract_x', '_atom_site.fract_xyz', '_atom_site_aniso.U_13', '_atom_site.fract_z', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22'] 248s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 248s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 248s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 248s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 248s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 248s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 248s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 248s Multiply 1.0 and 4.0 248s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 248s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 248s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 248s Multiply 1.0 and 4.0 248s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 248s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 248s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 248s Multiply 1.0 and 4.0 248s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 248s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 248s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 248s Multiply 1.0 and 4.0 248s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 248s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 249s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 249s Multiply 1.0 and 4.0 249s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 249s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 249s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 249s Multiply 1.0 and 4.0 249s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 249s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 249s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 249s Multiply 1.0 and 4.0 249s Function passed variables 'h' 249s names in cat = {'_atom_site.fract_z_su', '_atom_site.Cartn_y_su', '_atom_site.disorder_assembly', '_atom_site_aniso.B_23_su', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_y', '_atom_site_aniso.U_11_su', '_atom_site.label_component_2', '_atom_site_aniso.B_22', '_atom_site.calc_flag', '_atom_site_aniso.B_13_su', '_atom_site.label_component_6', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_12', '_atom_site_aniso.B_11_su', '_atom_site.Cartn_x_su', '_atom_site.refinement_flags_occupancy', '_atom_site.restraints', '_atom_site_aniso.U_11', '_atom_site.Cartn_z', '_atom_site_aniso.U_12_su', '_atom_site.adp_type', '_atom_site.Cartn_x', '_atom_site_aniso.B_22_su', '_atom_site.occupancy', '_atom_site_aniso.B_13', '_atom_site.Cartn_y', '_atom_site.label_component_1', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_12', '_atom_site_aniso.U_13_su', '_atom_site.label_component_4', '_atom_site.disorder_group', '_atom_site.U_iso_or_equiv', '_atom_site.type_symbol', '_atom_site.calc_attached_atom', '_atom_site.label', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags', '_atom_site.constraints', '_atom_site.chemical_conn_number', '_atom_site.occupancy_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_23', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_23', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.matrix_B', '_atom_site.fract_x', '_atom_site.fract_x_su', '_atom_site_aniso.ratio', '_atom_site.site_symmetry_order', '_atom_site.B_iso_or_equiv', '_atom_site.fract_xyz', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_11', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_13', '_atom_site.tensor_beta', '_atom_site.label_component_3', '_atom_site_aniso.B_33', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.B_12_su', '_atom_site.fract_z', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_0', '_atom_site_aniso.U_22_su', '_atom_site.label_component_5', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Cartn_z_su', '_atom_site.refinement_flags_posn', '_atom_site.attached_hydrogens', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22', '_atom_site.description', '_atom_site.fract_y_su'} 249s names in cat -> ['_atom_site.site_symmetry_multiplicity', '_atom_site.fract_y', '_atom_site_aniso.U_11', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site_aniso.U_12', '_atom_site.U_iso_or_equiv', '_atom_site.type_symbol', '_atom_site.label', '_atom_site_aniso.U_23', '_atom_site.fract_x', '_atom_site.fract_xyz', '_atom_site_aniso.U_13', '_atom_site.fract_z', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22'] 249s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 249s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 249s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 249s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 249s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 249s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 249s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 249s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 249s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 249s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 249s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 249s Adding _atom_type.number_in_cell, found pre-existing names: ['_atom_type.atomic_mass', '_atom_type.oxidation_number', '_atom_type.symbol'] 249s _atom_type.atomic_mass: is_value False provide_value False value ['15.999', '12.011', '1.008'] 249s _atom_type.number_in_cell: is_value True provide_value False value [12.0, 28.0, 0.0] 249s Turning [12.0, 28.0, 0.0] into string 249s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.type_symbol', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc']} 249s Set _atom_type.number_in_cell to derived value [12.0, 28.0, 0.0] 249s Result: [12.0, 28.0, 0.0] Target: ['12', '28', '24'] 249s CIF_CORE3.0.06 is a DDLm dictionary 249s Import mode All applied to following frames 249s ['_diffrn_refln.counts_bg_1', '_atom_site_aniso.u_33', '_geom_hbond.atom_site_label_d', '_diffrn_orient_matrix.ub_22', '_atom_site.label_component_6', '_diffrn_standard_refln.index_k', '_atom_site_aniso.b_13', '_atom_type.element_symbol', '_geom_contact.atom_site_label_2', '_diffrn_orient_refln.angle_omega', '_reflns.limit_h_min', '_reflns.limit_l_min', '_exptl_crystal_face.diffr_kappa', '_atom_type_scat.hi_ang_fox_c2', '_diffrn_orient_matrix.ub_31', '_atom_site.cartn_x_su', '_geom_torsion.site_symmetry_4', '_atom_site_aniso.u_33_su', '_atom_type_scat.cromer_mann_b2', '_diffrn_orient_refln.angle_kappa', '_diffrn_refln.counts_total', '_atom_site_aniso.b_23_su', '_cell_measurement_refln.index_k', '_diffrn_reflns_transf_matrix.12', '_diffrn_orient_refln.angle_chi', '_atom_site.cartn_y_su', '_cell.length_a', '_diffrn_refln.index_k', '_atom_site_aniso.u_23_su', '_diffrn_orient_matrix.ub_32', '_diffrn_refln.angle_psi', '_atom_site.label_component_4', '_cell_measurement_refln.index_h', '_atom_site_aniso.b_22', '_cell.angle_gamma_su', '_cell_measurement_refln.index_l', '_geom_torsion.atom_site_label_2', '_exptl_crystal_face.diffr_chi', '_geom_angle.site_symmetry_3', '_diffrn_refln.index_h', '_exptl_crystal_face.diffr_psi', '_geom_angle.site_symmetry_1', '_atom_sites_cartn_transform.vec_2', '_cell.angle_beta', '_atom_sites_fract_transform.mat_22', '_atom_site_aniso.b_11_su', '_atom_sites_fract_transform.mat_13', '_reflns.limit_k_min', '_diffrn_reflns_transf_matrix.13', '_geom_bond.atom_site_label_1', '_diffrn_refln.counts_bg_2', '_diffrn_reflns.limit_l_min', '_atom_site_aniso.u_11', '_atom_sites_cartn_transform.mat_11', '_diffrn_orient_matrix.ub_13', '_diffrn_reflns.limit_l_max', '_atom_sites_fract_transform.mat_11', '_display_colour.blue', '_refln.index_l', '_diffrn_orient_refln.angle_psi', '_atom_sites_fract_transform.mat_23', '_atom_type.atomic_mass', '_atom_sites_fract_transform.mat_31', '_geom_angle.atom_site_label_3', '_atom_site_aniso.b_33', '_atom_site_aniso.b_11', '_diffrn_reflns_transf_matrix.11', '_geom_bond.site_symmetry_1', '_atom_site.fract_y_su', '_geom_torsion.atom_site_label_4', '_reflns.limit_l_max', '_atom_site.fract_z_su', '_diffrn_refln.counts_peak', '_space_group.name_h-m_ref', '_atom_site.label_component_2', '_cell.angle_beta_su', '_atom_site_aniso.u_23', '_geom_torsion.site_symmetry_2', '_diffrn_orient_refln.index_l', '_atom_sites_cartn_transform.mat_33', '_geom_torsion.atom_site_label_3', '_atom_site.label_component_1', '_atom_sites_cartn_transform.mat_31', '_geom_angle.atom_site_label_1', '_diffrn_orient_refln.index_k', '_atom_sites_fract_transform.mat_33', '_atom_site_aniso.u_11_su', '_atom_sites_cartn_transform.mat_23', '_cell.length_b_su', '_exptl_crystal_appearance.hue', '_atom_site.label_component_3', '_geom_bond.atom_site_label_2', '_atom_site.fract_z', '_cell.angle_alpha_su', '_diffrn_orient_matrix.ub_11', '_atom_sites_fract_transform.vec_3', '_display_colour.red', '_diffrn_reflns_transf_matrix.31', '_atom_site.fract_y', '_atom_site_aniso.b_13_su', '_geom_torsion.site_symmetry_3', '_diffrn_reflns.limit_h_min', '_diffrn_standard_refln.index_h', '_cell.angle_gamma', '_atom_site_aniso.u_13_su', '_atom_type_scat.hi_ang_fox_c1', '_diffrn_reflns_transf_matrix.22', '_atom_site.label', '_atom_type.electron_count', '_atom_type_scat.cromer_mann_c', '_diffrn_orient_refln.index_h', '_model_site.symop', '_atom_site_aniso.u_22', '_geom_angle.site_symmetry_2', '_atom_site.fract_x', '_atom_type.atomic_number', '_diffrn_orient_matrix.ub_23', '_atom_site.cartn_z', '_atom_sites_fract_transform.mat_12', '_diffrn_orient_matrix.ub_12', '_atom_type_scat.cromer_mann_b1', '_geom_hbond.site_symmetry_h', '_atom_type.display_colour', '_atom_site_aniso.b_12_su', '_diffrn_refln.angle_phi', '_diffrn_refln.angle_theta', '_reflns.limit_h_max', '_geom_torsion.atom_site_label_1', '_atom_type_scat.hi_ang_fox_c0', '_diffrn_source.target', '_geom_torsion.site_symmetry_1', '_geom_hbond.atom_site_label_h', '_diffrn_reflns_transf_matrix.23', '_atom_type_scat.dispersion_imag_mo', '_diffrn_orient_matrix.ub_33', '_atom_site_aniso.b_23', '_exptl_crystal_face.index_h', '_refln.index_k', '_diffrn_refln.counts_net', '_diffrn_orient_matrix.ub_21', '_atom_site.cartn_x', '_atom_sites_cartn_transform.vec_1', '_cell.angle_alpha', '_atom_type_scat.cromer_mann_b4', '_atom_site.fract_x_su', '_geom_hbond.site_symmetry_d', '_atom_sites_cartn_transform.mat_12', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.cromer_mann_a3', '_cell.length_c', '_reflns.limit_k_max', '_exptl_crystal_face.index_k', '_diffrn_reflns_transf_matrix.21', '_diffrn_refln.angle_kappa', '_atom_site_aniso.b_22_su', '_diffrn_orient_refln.angle_theta', '_cell.length_a_su', '_atom_site_aniso.u_12_su', '_atom_type_scat.cromer_mann_a2', '_geom_contact.site_symmetry_1', '_atom_sites_cartn_transform.vec_3', '_atom_type.radius_bond', '_atom_sites_cartn_transform.mat_22', '_atom_site.cartn_y', '_atom_sites_cartn_transform.mat_21', '_atom_type_scat.dispersion_real_cu', '_atom_sites_fract_transform.mat_32', '_geom_contact.atom_site_label_1', '_geom_hbond.site_symmetry_a', '_atom_site_aniso.b_33_su', '_diffrn_refln.angle_chi', '_atom_sites_cartn_transform.mat_32', '_atom_sites_fract_transform.vec_1', '_cell.length_b', '_atom_site.cartn_z_su', '_atom_type_scat.cromer_mann_b3', '_atom_site_aniso.u_13', '_diffrn_refln.index_l', '_diffrn_reflns_transf_matrix.32', '_atom_site_aniso.b_12', '_atom_sites_fract_transform.vec_2', '_atom_type_scat.hi_ang_fox_c3', '_diffrn_orient_refln.angle_phi', '_geom_contact.site_symmetry_2', '_atom_type_scat.cromer_mann_a1', '_diffrn_reflns.limit_k_min', '_display_colour.green', '_refln.index_h', '_atom_type_scat.dispersion_real_mo', '_diffrn_reflns.limit_h_max', '_geom_hbond.atom_site_label_a', '_diffrn_standard_refln.index_l', '_diffrn_refln.angle_omega', '_exptl_crystal_face.diffr_phi', '_atom_sites_cartn_transform.mat_13', '_exptl_crystal_face.index_l', '_model_site.display_colour', '_atom_site_aniso.u_22_su', '_cell.length_c_su', '_diffrn_reflns.limit_k_max', '_space_group.name_schoenflies', '_atom_type_scat.cromer_mann_a4', '_atom_site.label_component_0', '_atom_site.label_component_5', '_atom_site_aniso.u_12', '_geom_bond.site_symmetry_2', '_display_colour.hue', '_diffrn_reflns_transf_matrix.33', '_atom_sites_fract_transform.mat_21'] 249s TEMPL_ATTR1.4.08 is a DDLm dictionary 249s Import mode All applied to following frames 249s [] 249s Loopable cats:[] 249s Expansion list:{} 249s Expansion cat/obj values: {} 249s Keys for categories{} 249s Added file:///tmp/autopkgtest.Sdh1QQ/build.422/src/dictionaries/templ_attr.cif to cached dictionaries 249s COM_VAL1.4.05 is a DDLm dictionary 249s Import mode All applied to following frames 249s [] 249s Loopable cats:[] 249s Expansion list:{} 249s Expansion cat/obj values: {} 249s Keys for categories{} 249s Added file:///tmp/autopkgtest.Sdh1QQ/build.422/src/dictionaries/templ_enum.cif to cached dictionaries 249s Loopable cats:['diffrn_standard_refln', 'diffrn_radiation_wavelength', 'geom_hbond', 'diffrn_orient_refln', 'atom_site_aniso', 'space_group_wyckoff', 'publ_author', 'diffrn_attenuator', 'refine_ls_class', 'publ_manuscript_incl_extra', 'atom_type', 'model_site', 'audit_link', 'reflns_class', 'display_colour', 'valence_ref', 'journal_index', 'reflns_shell', 'publ_body', 'geom_contact', 'citation_author', 'valence_param', 'diffrn_refln', 'atom_type_scat', 'publ_contact_author', 'space_group_symop', 'diffrn_scale_group', 'geom_angle', 'cell_measurement_refln', 'geom_bond', 'chemical_conn_atom', 'reflns_scale', 'chemical_conn_bond', 'geom_torsion', 'exptl_crystal_face', 'citation', 'refln', 'citation_editor', 'audit_contact_author', 'audit_author', 'atom_site', 'diffrn_reflns_class', 'space_group_generator'] 249s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 249s Expansion cat/obj values: {('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12']} 249s Keys for categories{'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'publ_author': [['_publ_author.name']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'refine_ls_class': [['_refine_ls_class.code']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'model_site': [['_model_site.label', '_model_site.symop']], 'audit_link': [['_audit_link.block_code']], 'reflns_class': [['_reflns_class.code']], 'display_colour': [['_display_colour.hue']], 'valence_ref': [['_valence_ref.id']], 'journal_index': [['_journal_index.id']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'publ_body': [['_publ_body.label']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'valence_param': [['_valence_param.id']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'publ_contact_author': [['_publ_contact_author.name']], 'space_group_symop': [['_space_group_symop.id']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'reflns_scale': [['_reflns_scale.group_code']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'citation': [['_citation.id']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'audit_contact_author': [['_audit_contact_author.name']], 'audit_author': [['_audit_author.name']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'space_group_generator': [['_space_group_generator.key']]} 249s Doing full dictionary initialisation 249s Target id: _diffrn_orient_matrix.ubij 249s Found explicit loop category alias: o for diffrn_orient_matrix 249s Target id: _space_group_symop.r 249s Target id: _refln.sin_theta_over_lambda 249s Found explicit loop category alias: r for refln 249s Target id: _cell.atomic_mass 249s Target id: _cell.metric_tensor 249s Found explicit loop category alias: c for cell 249s Target id: _geom_hbond.distance_da 249s Found explicit loop category alias: g for geom_hbond 249s Found category used as item tag: subscribing 249s Set sub_subject to atom_site 249s Found category used as item tag: subscribing 249s Set sub_subject to atom_site 249s Target id: _display_colour.rgb 249s Found explicit loop category alias: c for display_colour 249s Target id: _atom_site.cartn_xyz 249s Found explicit loop category alias: a for atom_site 249s Target id: _atom_site_aniso.matrix_u 249s Found explicit loop category alias: a for atom_site_aniso 249s Target id: _refln.form_factor_table 249s Found explicit loop category alias: r for refln 249s Target id: _exptl_crystal.density_diffrn 249s Target id: _refine_ls.f_calc_precision 249s Target id: _atom_type_scat.dispersion 249s Found explicit loop category alias: s for atom_type_scat 249s Target id: _refine_diff.density_rms 249s Target id: _refln.a_calc 249s Target id: _refln.f_meas 249s Target id: _model_site.adp_matrix_beta 249s Found explicit loop category alias: m for model_site 249s Set sub_subject to atom_site 249s Set sub_subject to space_group_symop 249s Target id: _refln.f_meas_su 249s Target id: _space_group_symop.seitz_matrix 249s Target id: _refine_ls.r_factor_all 249s Target id: _atom_type_scat.cromer_mann_coeffs 249s Found explicit loop category alias: t for atom_type_scat 249s Target id: _geom_contact.distance 249s Found explicit loop category alias: c for geom_contact 249s Found category used as item tag: subscribing 249s Set sub_subject to atom_site 249s Target id: _atom_sites_cartn_transform.mat_11 249s Target id: atom_type 249s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 249s typelist = list() 249s __pyallitems = {'_atom_site.Cartn_y_su', '_atom_site.disorder_assembly', '_atom_site_aniso.B_23_su', '_atom_site.fract_y', '_atom_site_aniso.B_22', '_atom_site.calc_flag', '_atom_site.label_component_6', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_12', '_atom_site.Cartn_x_su', '_atom_site.refinement_flags_occupancy', '_atom_site.Cartn_z', '_atom_site.Cartn_x', '_atom_site.Cartn_y', '_atom_site_aniso.U_13_su', '_atom_site.U_iso_or_equiv', '_atom_site.type_symbol', '_atom_site.calc_attached_atom', '_atom_site.label', '_atom_site.Wyckoff_symbol', '_atom_site.constraints', '_atom_site.chemical_conn_number', '_atom_site.occupancy_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_23', '_atom_site_aniso.U_23_su', '_atom_site_aniso.matrix_B', '_atom_site.fract_x', '_atom_site_aniso.ratio', '_atom_site.fract_xyz', '_atom_site.tensor_beta', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.B_12_su', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22', '_atom_site.description', '_atom_site.fract_y_su', '_atom_site.fract_z_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_11_su', '_atom_site.label_component_2', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_11_su', '_atom_site.restraints', '_atom_site_aniso.U_11', '_atom_site_aniso.U_12_su', '_atom_site.adp_type', '_atom_site_aniso.B_22_su', '_atom_site.occupancy', '_atom_site_aniso.B_13', '_atom_site.label_component_1', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_12', '_atom_site.label_component_4', '_atom_site.disorder_group', '_atom_site.refinement_flags', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_23', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.B_33_su', '_atom_site.fract_x_su', '_atom_site.site_symmetry_order', '_atom_site.B_iso_or_equiv', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_11', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_13', '_atom_site.label_component_3', '_atom_site_aniso.B_33', '_atom_site.fract_z', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_0', '_atom_site_aniso.U_22_su', '_atom_site.label_component_5', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Cartn_z_su', '_atom_site.attached_hydrogens'} 249s print('names in cat = %s' % repr(__pyallitems)) 249s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 249s print('names in cat -> %s' % repr(__pycitems)) 249s if len(__pycitems)==0: 249s __pydummy = ciffile['_atom_site.label'] 249s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 249s print('After category creation, names in cat ->' + repr(__pycitems)) 249s 249s __loop_range1 = range(len(ciffile[__pycitems[0]])) 249s for __pi1 in __loop_range1: 249s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 249s if type not in typelist: 249s typelist = drel_runtime.aug_append(typelist,type) 249s 249s 249s 249s for type in copy(typelist): 249s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 249s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 249s 249s 249s 249s Target id: _cell.volume 249s Found explicit loop category alias: c for cell 249s Target id: model_site 249s Found category used as item tag: subscribing 249s Set sub_subject to atom_type 249s Found category used as item tag: subscribing 249s Set sub_subject to atom_type 249s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 249s atomlist = list() 249s __pyallitems = {'_atom_site.Cartn_y_su', '_atom_site.disorder_assembly', '_atom_site_aniso.B_23_su', '_atom_site.fract_y', '_atom_site_aniso.B_22', '_atom_site.calc_flag', '_atom_site.label_component_6', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_12', '_atom_site.Cartn_x_su', '_atom_site.refinement_flags_occupancy', '_atom_site.Cartn_z', '_atom_site.Cartn_x', '_atom_site.Cartn_y', '_atom_site_aniso.U_13_su', '_atom_site.U_iso_or_equiv', '_atom_site.type_symbol', '_atom_site.calc_attached_atom', '_atom_site.label', '_atom_site.Wyckoff_symbol', '_atom_site.constraints', '_atom_site.chemical_conn_number', '_atom_site.occupancy_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_23', '_atom_site_aniso.U_23_su', '_atom_site_aniso.matrix_B', '_atom_site.fract_x', '_atom_site_aniso.ratio', '_atom_site.fract_xyz', '_atom_site.tensor_beta', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.B_12_su', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22', '_atom_site.description', '_atom_site.fract_y_su', '_atom_site.fract_z_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_11_su', '_atom_site.label_component_2', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_11_su', '_atom_site.restraints', '_atom_site_aniso.U_11', '_atom_site_aniso.U_12_su', '_atom_site.adp_type', '_atom_site_aniso.B_22_su', '_atom_site.occupancy', '_atom_site_aniso.B_13', '_atom_site.label_component_1', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_12', '_atom_site.label_component_4', '_atom_site.disorder_group', '_atom_site.refinement_flags', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_23', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.B_33_su', '_atom_site.fract_x_su', '_atom_site.site_symmetry_order', '_atom_site.B_iso_or_equiv', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_11', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_13', '_atom_site.label_component_3', '_atom_site_aniso.B_33', '_atom_site.fract_z', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_0', '_atom_site_aniso.U_22_su', '_atom_site.label_component_5', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Cartn_z_su', '_atom_site.attached_hydrogens'} 249s print('names in cat = %s' % repr(__pyallitems)) 249s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 249s print('names in cat -> %s' % repr(__pycitems)) 249s if len(__pycitems)==0: 249s __pydummy = ciffile['_atom_site.label'] 249s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 249s print('After category creation, names in cat ->' + repr(__pycitems)) 249s 249s __loop_range1 = range(len(ciffile[__pycitems[0]])) 249s for __pi1 in __loop_range1: 249s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 249s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 249s 249s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 249s 249s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 249s 249s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 249s 249s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 249s 249s 249s molelist = list() 249s dmin = ciffile['_geom.bond_distance_min'] 249s m = 0 249s n = 0 249s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 249s if m1!=0: 249s continue 249s 249s m = drel_runtime.aug_add(m,1) 249s 249s n = drel_runtime.aug_add(n,1) 249s 249s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 249s 249s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 249s 249s while True: 249s connect = "no" 249s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 249s if m2!=m: 249s continue 249s 249s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 249s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 249s __pyallitems = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 249s print('names in cat = %s' % repr(__pyallitems)) 249s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 249s print('names in cat -> %s' % repr(__pycitems)) 249s if len(__pycitems)==0: 249s __pydummy = ciffile['_space_group_symop.id'] 249s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 249s print('After category creation, names in cat ->' + repr(__pycitems)) 249s 249s __loop_range2 = range(len(ciffile[__pycitems[0]])) 249s for ns in __loop_range2: 249s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 249s bxyz,tran = Closest( axyz,a2,ciffile) 249s 249s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 249s 249s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 249s 249s if d>dmin and d %s' % repr(__pycitems)) 249s if len(__pycitems)==0: 249s __pydummy = ciffile['_model_site.label'] 249s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 249s print('After category creation, names in cat ->' + repr(__pycitems)) 249s 249s __loop_range1 = range(len(ciffile[__pycitems[0]])) 249s for __pi1 in __loop_range1: 249s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 249s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 249s 249s __pyallitems = {'_model_site.index', '_model_site.type_symbol', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.radius_contact', '_model_site.adp_matrix_beta'} 249s print('names in cat = %s' % repr(__pyallitems)) 249s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 249s print('names in cat -> %s' % repr(__pycitems)) 249s if len(__pycitems)==0: 249s __pydummy = ciffile['_model_site.label'] 249s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 249s print('After category creation, names in cat ->' + repr(__pycitems)) 249s 249s __loop_range2 = range(len(ciffile[__pycitems[0]])) 249s for __pi2 in __loop_range2: 249s if ciffile["_model_site.symop"][__pi2]!='1_555': 249s continue 249s 249s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 249s 249s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 249s 249s label = ciffile["_model_site.label"][__pi2] 249s 249s __pyallitems = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 249s print('names in cat = %s' % repr(__pyallitems)) 249s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 249s print('names in cat -> %s' % repr(__pycitems)) 249s if len(__pycitems)==0: 249s __pydummy = ciffile['_space_group_symop.id'] 249s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 249s print('After category creation, names in cat ->' + repr(__pycitems)) 249s 249s __loop_range3 = range(len(ciffile[__pycitems[0]])) 249s for ns in __loop_range3: 249s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) 249s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 249s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 249s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 249s tran = list( StarList([i,j,k])) 249s bxyz = drel_runtime.drel_add(axyz,tran) 249s 249s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 249s 249s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 249s 249s if dradc: 249s continue 249s 249s 249s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 249s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 249s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 249s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 249s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 249s 249s 249s 249s 249s 249s 249s 249s 249s 249s 249s 249s 249s Target id: _exptl_crystal.f_000 249s Target id: _geom_hbond.angle_dha 249s Found explicit loop category alias: a for geom_hbond 249s Found category used as item tag: subscribing 249s Set sub_subject to atom_site 249s Target id: _atom_sites_cartn_transform.mat_23 249s Target id: _atom_type.key 249s Target id: _refln.a_meas 249s Target id: _refln.f_calc 249s Target id: _cell.reciprocal_angle_alpha 249s Found explicit loop category alias: c for cell 249s Target id: _refine_diff.density_min 249s Target id: _refln.f_squared_meas 249s Target id: _cell.reciprocal_vector_c 249s Found explicit loop category alias: c for cell 249s Target id: _cell.vector_b 249s Target id: _cell.reciprocal_orthogonal_matrix 249s Target id: _atom_type_scat.dispersion_imag 249s Found explicit loop category alias: q for atom_type_scat 249s Target id: _refln.b_meas 249s Target id: _atom_site.type_symbol 249s Target id: _refln.f_squared_calc 249s Target id: _atom_site.fract_xyz 249s Found explicit loop category alias: a for atom_site 249s Target id: _cell.reciprocal_length_c 249s Target id: _atom_site.tensor_beta 249s Found explicit loop category alias: a for atom_site 249s Target id: _model_site.radius_contact 249s Found explicit loop category alias: m for model_site 249s Found category used as item tag: subscribing 249s Set sub_subject to atom_type 249s Target id: _space_group.crystal_system 249s Target id: _space_group_symop.t 249s Target id: _cell.orthogonal_matrix 249s Found explicit loop category alias: c for cell 249s Target id: _reflns.limit_min 249s Found explicit loop category alias: t for reflns 249s Target id: _cell.reciprocal_metric_tensor 249s Found explicit loop category alias: c for cell 249s Target id: _exptl_crystal_face.hkl 249s Found explicit loop category alias: f for exptl_crystal_face 249s Target id: _atom_sites_fract_transform.matrix 249s Found explicit loop category alias: a for atom_sites_fract_transform 249s Target id: _atom_sites_fract_transform.vector 249s Found explicit loop category alias: t for atom_sites_fract_transform 249s Target id: _cell.reciprocal_angle_beta 249s Found explicit loop category alias: c for cell 249s Target id: _refln.d_spacing 249s Target id: _space_group_symop.id 249s Target id: _refln.intensity_calc 249s Target id: _atom_sites_cartn_transform.mat_12 249s Target id: _refln.phase_calc 249s Target id: geom_angle 249s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 249s dmin = ciffile['_geom.bond_distance_min'] 249s __pyallitems = {'_model_site.index', '_model_site.type_symbol', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.radius_contact', '_model_site.adp_matrix_beta'} 249s print('names in cat = %s' % repr(__pyallitems)) 249s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 249s print('names in cat -> %s' % repr(__pycitems)) 249s if len(__pycitems)==0: 249s __pydummy = ciffile['_model_site.label'] 249s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 249s print('After category creation, names in cat ->' + repr(__pycitems)) 249s 249s __loop_range1 = range(len(ciffile[__pycitems[0]])) 249s for i in __loop_range1: 249s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 249s __pyallitems = {'_model_site.index', '_model_site.type_symbol', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.radius_contact', '_model_site.adp_matrix_beta'} 249s print('names in cat = %s' % repr(__pyallitems)) 249s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 249s print('names in cat -> %s' % repr(__pycitems)) 249s if len(__pycitems)==0: 249s __pydummy = ciffile['_model_site.label'] 249s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 249s print('After category creation, names in cat ->' + repr(__pycitems)) 249s 249s __loop_range2 = range(len(ciffile[__pycitems[0]])) 249s for j in __loop_range2: 249s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 249s continue 249s 249s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 249s 249s d1 = numpy.linalg.norm( v1) 249s 249s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 249s continue 249s 249s 249s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 249s 249s __pyallitems = {'_model_site.index', '_model_site.type_symbol', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.radius_contact', '_model_site.adp_matrix_beta'} 249s print('names in cat = %s' % repr(__pyallitems)) 249s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 249s print('names in cat -> %s' % repr(__pycitems)) 249s if len(__pycitems)==0: 249s __pydummy = ciffile['_model_site.label'] 249s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 249s print('After category creation, names in cat ->' + repr(__pycitems)) 249s 249s __loop_range3 = range(len(ciffile[__pycitems[0]])) 249s __loop_range3 = [a for a in __loop_range3 if a > j] 249s for k in __loop_range3: 249s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 249s continue 249s 249s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 249s 249s d2 = numpy.linalg.norm( v2) 249s 249s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 249s continue 249s 249s 249s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 249s 249s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 249s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 249s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 249s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 249s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 249s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 249s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 249s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 249s 249s 249s 249s 249s 249s 249s 249s 249s Target id: _diffrn_reflns_transf_matrix.tij 249s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 249s Target id: _atom_site_aniso.matrix_b 249s Found explicit loop category alias: a for atom_site_aniso 249s Target id: _atom_type_scat.hi_ang_fox_coeffs 249s Found explicit loop category alias: t for atom_type_scat 249s Target id: _atom_type.number_in_cell 249s Found explicit loop category alias: t for atom_type 249s Target id: _geom_hbond.distance_ha 249s Found explicit loop category alias: g for geom_hbond 249s Found category used as item tag: subscribing 249s Set sub_subject to atom_site 249s Found category used as item tag: subscribing 249s Set sub_subject to atom_site 249s Target id: geom_bond 249s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 249s dmin = ciffile['_geom.bond_distance_min'] 249s __pyallitems = {'_model_site.index', '_model_site.type_symbol', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.radius_contact', '_model_site.adp_matrix_beta'} 249s print('names in cat = %s' % repr(__pyallitems)) 249s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 249s print('names in cat -> %s' % repr(__pycitems)) 249s if len(__pycitems)==0: 249s __pydummy = ciffile['_model_site.label'] 249s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 249s print('After category creation, names in cat ->' + repr(__pycitems)) 249s 249s __loop_range1 = range(len(ciffile[__pycitems[0]])) 249s for i in __loop_range1: 249s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 249s __pyallitems = {'_model_site.index', '_model_site.type_symbol', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.radius_contact', '_model_site.adp_matrix_beta'} 249s print('names in cat = %s' % repr(__pyallitems)) 249s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 249s print('names in cat -> %s' % repr(__pycitems)) 249s if len(__pycitems)==0: 249s __pydummy = ciffile['_model_site.label'] 249s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 249s print('After category creation, names in cat ->' + repr(__pycitems)) 249s 249s __loop_range2 = range(len(ciffile[__pycitems[0]])) 249s for j in __loop_range2: 249s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 249s continue 249s 249s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 249s 249s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 249s continue 249s 249s 249s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 249s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 249s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 249s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 249s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 249s 249s 249s 249s 249s 249s 249s Target id: _model_site.cartn_xyz 249s Found explicit loop category alias: m for model_site 249s Target id: _exptl_crystal.colour 249s Target id: _space_group_symop.rt 249s Target id: _cell.reciprocal_angle_gamma 249s Found explicit loop category alias: c for cell 249s Target id: _atom_sites_cartn_transform.mat_22 249s Target id: _atom_sites_cartn_transform.mat_21 249s Target id: _space_group.multiplicity 249s Target id: _cell.reciprocal_vector_a 249s Found explicit loop category alias: c for cell 249s Target id: geom_torsion 249s Syntax error at position 1410, line 53442 token =, value = 249s Surrounding text: .atom_site_label_1 = m1.label 249s .atom_site_label_2 *= m2.label 249s .atom_site_label_3 = m3.label 249s 249s Syntax error in method for geom_torsion; leaving as is 249s ("", 'SyntaxError()') 249s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 249s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 249s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 249s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 249s ~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 249s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 249s tok = call_errorfunc(self.errorfunc, errtoken, self) 249s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 249s r = errorfunc(token) 249s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 249s raise SyntaxError 249s None 249s Target id: _atom_sites_cartn_transform.mat_32 249s Target id: _diffrn_standard_refln.hkl 249s Found explicit loop category alias: d for diffrn_standard_refln 249s Target id: _refln.b_calc 249s Target id: _cell_measurement_refln.hkl 249s Found explicit loop category alias: c for cell_measurement_refln 249s Target id: _atom_type.radius_contact 249s Target id: _cell.reciprocal_length_a 249s Target id: _model_site.adp_eigen_system 249s Target id: _atom_type_scat.dispersion_real 249s Found explicit loop category alias: q for atom_type_scat 249s Target id: _model_site.radius_bond 249s Found explicit loop category alias: m for model_site 249s Found category used as item tag: subscribing 249s Set sub_subject to atom_type 249s Target id: _model_site.fract_xyz 249s Found explicit loop category alias: m for model_site 249s Found category used as item tag: subscribing 249s Set sub_subject to atom_site 249s Target id: _diffrn_orient_refln.hkl 249s Found explicit loop category alias: a for diffrn_orient_refln 249s Target id: _geom_bond.distance 249s Found explicit loop category alias: b for geom_bond 249s Found category used as item tag: subscribing 249s Set sub_subject to atom_site 249s Target id: _atom_sites_cartn_transform.mat_13 249s Target id: _refine_diff.density_max 249s Target id: _reflns.limit_max 249s Found explicit loop category alias: t for reflns 249s Target id: _cell.convert_uij_to_betaij 249s Found explicit loop category alias: c for cell 249s Target id: _refln.f_squared_meas_su 249s Target id: _atom_site_aniso.type_symbol 249s Target id: _geom_angle.value 249s Found explicit loop category alias: a for geom_angle 249s Found category used as item tag: subscribing 249s Set sub_subject to atom_site 249s Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] 249s Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] 249s Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 249s Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] 249s Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] 249s Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"] 249s Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] 249s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 249s def SymKey (s,ciffile): 249s if s=='.': 249s n = 1 249s 249s else: 249s n = int( s[0]) 249s 249s SymKey = n 249s 249s 249s return SymKey 249s 249s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 249s def Closest (v,w,ciffile): 249s d = numpy.subtract(v,w) 249s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 249s 249s Closest = list( [drel_runtime.drel_add(v,t),t]) 249s 249s 249s return Closest 249s 249s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 249s def AtomType (s,ciffile): 249s m = len( s) 249s n = 1 249s 249s if m>1 and s[1] not in '0123456789': 249s n = 2 249s 249s 249s if m>2 and s[2] in '+-': 249s n = 3 249s 249s 249s if m>3 and s[3] in '+-': 249s n = 4 249s 249s 249s AtomType = s[0:n] 249s 249s 249s return AtomType 249s 249s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 249s def SeitzFromJones (j,ciffile): 249s joneschrs = "123456xyz/,+- " 249s s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') 249s 249s axis = 0 249s 249s sign = 1 249s 249s inum = 0 249s 249s for i in range(0,numpy.subtract(len( j),1)+1,1): 249s c = j[i] 249s if c not in joneschrs: 249s print( 'illegal char in symmetry xyz') 249s 249s 249s if c==' ': 249s continue 249s 249s 249s if c==',': 249s axis = drel_runtime.aug_add(axis,1) 249s inum = 0 249s 249s sign = 1 249s 249s 249s elif c=='+': 249s sign = drel_runtime.drel_dot(+1,1) 249s 249s elif c=='-': 249s sign = drel_runtime.drel_dot(-1,1) 249s 249s elif c=='x': 249s s[axis,0] = sign 249s 249s elif c=='y': 249s s[axis,1] = sign 249s 249s elif c=='z': 249s s[axis,2] = sign 249s 249s else: 249s if inum==0: 249s m = int( c) 249s 249s if inum==1 and c!='/': 249s print( 'illegal num in symmetry xyz') 249s 249s 249s if inum==2: 249s n = int( c) 249s if n==5: 249s print( 'illegal translation in symmetry xyz') 249s 249s 249s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 249s 249s sign = 1 249s 249s 249s 249s inum = drel_runtime.aug_add(inum,1) 249s 249s 249s 249s 249s 249s SeitzFromJones = s 249s 249s 249s return SeitzFromJones 249s 249s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 249s def Symop (n,t,ciffile): 249s d = drel_runtime.drel_add(t,5) 249s Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) 249s 249s 249s return Symop 249s 249s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 249s def SymLat (s,ciffile): 249s if s[0]==' ': 249s v = StarList([5,5,5]) 249s 249s else: 249s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 249s 249s SymLat = numpy.subtract(v,5) 249s 249s 249s return SymLat 249s 249s Set sub_subject to space_group_symop 249s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 249s def SymEquiv (c,x,ciffile): 249s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 249s SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) 249s 249s 249s return SymEquiv 249s 249s _refln.F_calc: is_value False provide_value False value ['23.993', '32.058', '6.604'] 249s All recursive calls will set allow_defaults to False 249s Recursion watch: call stack: ['_refln.F_calc'] 249s Aliases for _refln.F_calc: [('_refln.f_calc', ['_refln.F_calc', '_refln_F_calc'])] 249s Executing function for _refln.f_calc: 249s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex'] 249s Aliases for _refln.f_complex: [] 249s Executing function for _refln.f_complex: 249s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.hkl'] 249s Aliases for _refln.hkl: [('_refln.hkl', ['_refln.hkl'])] 249s Executing function for _refln.hkl: 249s _refln.index_h: is_value False provide_value True value ['0', '0', '1'] 249s _refln.index_k: is_value False provide_value True value ['0', '1', '1'] 249s _refln.index_l: is_value False provide_value True value ['3', '1', '1'] 249s Function passed variables 0 0 3 249s Function passed variables 0 1 1 249s Function passed variables 1 1 1 249s Adding _refln.hkl, found pre-existing names: ['_refln.f_meas', '_refln.index_l', '_refln.index_k', '_refln.index_h'] 249s _refln.f_meas: is_value False provide_value False value ['26.557', '33.109', '9.008'] 249s _refln.hkl: is_value False provide_value True value [[0, 0, 3], [0, 1, 1], [1, 1, 1]] 249s Loop info:{1: ['_space_group_symop.operation_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl']} 249s Set _refln.hkl to derived value [[0, 0, 3], [0, 1, 1], [1, 1, 1]] 249s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table'] 249s Aliases for _refln.form_factor_table: [('_refln.form_factor_table', ['_refln.form_factor_table'])] 249s Executing function for _refln.form_factor_table: 249s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda'] 249s Aliases for _refln.sin_theta_over_lambda: [('_refln.sin_theta_over_lambda', ['_refln.sin_theta_over_lambda', '_refln_sint/lambda', '_refln_sin_theta_over_lambda', '_refln.sint_over_lambda'])] 249s Executing function for _refln.sin_theta_over_lambda: 249s _refln.hkl: is_value False provide_value True value [[0, 0, 3], [0, 1, 1], [1, 1, 1]] 249s Function passed variables array([0, 0, 3]) 249s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda', '_cell.reciprocal_metric_tensor'] 249s Aliases for _cell.reciprocal_metric_tensor: [] 249s Executing function for _cell.reciprocal_metric_tensor: 249s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda', '_cell.reciprocal_metric_tensor', '_cell.reciprocal_vector_a'] 249s Aliases for _cell.reciprocal_vector_a: [] 249s Executing function for _cell.reciprocal_vector_a: 249s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda', '_cell.reciprocal_metric_tensor', '_cell.reciprocal_vector_a', '_cell.vector_b'] 249s Aliases for _cell.vector_b: [] 249s Executing function for _cell.vector_b: 249s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda', '_cell.reciprocal_metric_tensor', '_cell.reciprocal_vector_a', '_cell.vector_b', '_cell.orthogonal_matrix'] 249s Aliases for _cell.orthogonal_matrix: [('_cell.orthogonal_matrix', ['_cell.orthogonal_matrix'])] 249s Executing function for _cell.orthogonal_matrix: 249s _cell.length_a: is_value False provide_value True value '11.520(12)' 249s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 249s Multiply 11.52 and 0.9998942911478927 249s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda', '_cell.reciprocal_metric_tensor', '_cell.reciprocal_vector_a', '_cell.vector_b', '_cell.orthogonal_matrix', '_cell.reciprocal_angle_gamma'] 249s Aliases for _cell.reciprocal_angle_gamma: [('_cell.reciprocal_angle_gamma', ['_cell_reciprocal_angle_gamma', '_cell.reciprocal_angle_gamma'])] 249s Executing function for _cell.reciprocal_angle_gamma: 249s _cell.angle_alpha: is_value False provide_value True value '90.00000' 249s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 249s Multiply 6.123233995736766e-17 and -0.014539825647274367 249s _cell.angle_gamma: is_value False provide_value True value '90.00000' 249s _cell.angle_alpha: is_value False provide_value True value '90.00000' 249s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 249s Multiply 1.0 and 0.9998942911478927 249s Set _cell.reciprocal_angle_gamma to derived value 90.00000000000001 249s Multiply 11.518782234023725 and 1.0 249s _cell.length_a: is_value False provide_value True value '11.520(12)' 249s Multiply -1 and 11.52 249s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 249s Multiply -11.52 and 0.9998942911478927 249s _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 249s Multiply -11.518782234023725 and -1.6081226496766364e-16 249s _cell.length_b: is_value False provide_value True value '11.210(11)' 249s _cell.angle_alpha: is_value False provide_value True value '90.00000' 249s Multiply 11.21 and 1.0 249s _cell.length_a: is_value False provide_value True value '11.520(12)' 249s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 249s Multiply 11.52 and -0.014539825647274367 249s _cell.length_b: is_value False provide_value True value '11.210(11)' 249s _cell.angle_alpha: is_value False provide_value True value '90.00000' 249s Multiply 11.21 and 6.123233995736766e-17 249s _cell.length_c: is_value False provide_value True value '4.920(5)' 249s Set _cell.orthogonal_matrix to derived value [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 249s Multiply [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] and matrix([[0., 1., 0.]]) 249s Set _cell.vector_b to derived value array([0.00000000e+00, 1.12100000e+01, 6.86414531e-16]) 249s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda', '_cell.reciprocal_metric_tensor', '_cell.reciprocal_vector_a', '_cell.vector_c'] 249s Aliases for _cell.vector_c: [('_cell.vector_c', ['_cell.vector_c'])] 249s Executing function for _cell.vector_c: 249s _cell.orthogonal_matrix: is_value False provide_value True value [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 249s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 249s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 249s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and matrix([[0., 0., 1.]]) 249s Set _cell.vector_c to derived value array([0. , 0. , 4.92]) 249s _cell.volume: is_value False provide_value True value '635.3' 249s Set _cell.reciprocal_vector_a to derived value array([0.08681442, 0. , 0. ]) 249s _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] 249s Multiply array([0.08681442, 0. , 0. ]) and array([0.08681442, 0. , 0. ]) 249s _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] 249s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda', '_cell.reciprocal_metric_tensor', '_cell.reciprocal_vector_b'] 249s Aliases for _cell.reciprocal_vector_b: [] 249s Executing function for _cell.reciprocal_vector_b: 249s _cell.vector_c: is_value False provide_value True value [0.0, 0.0, 4.92] 249s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda', '_cell.reciprocal_metric_tensor', '_cell.reciprocal_vector_b', '_cell.vector_a'] 249s Aliases for _cell.vector_a: [] 249s Executing function for _cell.vector_a: 249s _cell.orthogonal_matrix: is_value False provide_value True value [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 249s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 249s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 249s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and matrix([[1., 0., 0.]]) 249s Set _cell.vector_a to derived value array([ 1.15187822e+01, 1.85236146e-15, -1.67498791e-01]) 249s _cell.volume: is_value False provide_value True value '635.3' 249s Set _cell.reciprocal_vector_b to derived value array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) 249s Multiply array([0.08681442, 0. , 0. ]) and array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) 249s _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] 249s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda', '_cell.reciprocal_metric_tensor', '_cell.reciprocal_vector_c'] 249s Aliases for _cell.reciprocal_vector_c: [] 249s Executing function for _cell.reciprocal_vector_c: 249s _cell.vector_a: is_value False provide_value True value [11.518782234023725, 1.8523614607226397e-15, -0.1674987914566007] 249s _cell.vector_b: is_value False provide_value True value [0.0, 11.21, 6.864145309220915e-16] 249s _cell.volume: is_value False provide_value True value '635.3' 249s Set _cell.reciprocal_vector_c to derived value array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) 249s Multiply array([0.08681442, 0. , 0. ]) and array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) 249s _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] 249s _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] 249s Multiply array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) and array([0.08681442, 0. , 0. ]) 249s _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] 249s _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] 249s Multiply array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) and array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) 249s _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] 249s _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] 249s Multiply array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) and array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) 249s _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] 249s _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] 249s Multiply array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) and array([0.08681442, 0. , 0. ]) 249s _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] 249s _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] 249s Multiply array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) and array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) 249s _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] 249s _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] 249s Multiply array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) and array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) 249s Set _cell.reciprocal_metric_tensor to derived value [[0.007536743239528425, -1.245385612512431e-18, 0.0002565844276706741], [-1.245385612512431e-18, 0.007957664602013853, -1.1526132520365735e-18], [0.0002565844276706741, -1.1526132520365735e-18, 0.041319824922958936]] 249s Multiply array([0, 0, 3]) and [[0.007536743239528425, -1.245385612512431e-18, 0.0002565844276706741], [-1.245385612512431e-18, 0.007957664602013853, -1.1526132520365735e-18], [0.0002565844276706741, -1.1526132520365735e-18, 0.041319824922958936]] 249s Multiply array([ 7.69753283e-04, -3.45783976e-18, 1.23959475e-01]) and array([0, 0, 3]) 249s Function passed variables array([0, 1, 1]) 249s _cell.reciprocal_metric_tensor: is_value False provide_value True value [[0.007536743239528425, -1.245385612512431e-18, 0.0002565844276706741], [-1.245385612512431e-18, 0.007957664602013853, -1.1526132520365735e-18], [0.0002565844276706741, -1.1526132520365735e-18, 0.041319824922958936]] 249s Multiply array([0, 1, 1]) and array([[ 7.53674324e-03, -1.24538561e-18, 2.56584428e-04], 249s [-1.24538561e-18, 7.95766460e-03, -1.15261325e-18], 249s [ 2.56584428e-04, -1.15261325e-18, 4.13198249e-02]]) 249s Multiply array([0.00025658, 0.00795766, 0.04131982]) and array([0, 1, 1]) 249s Function passed variables array([1, 1, 1]) 249s _cell.reciprocal_metric_tensor: is_value False provide_value True value [[0.007536743239528425, -1.245385612512431e-18, 0.0002565844276706741], [-1.245385612512431e-18, 0.007957664602013853, -1.1526132520365735e-18], [0.0002565844276706741, -1.1526132520365735e-18, 0.041319824922958936]] 249s Multiply array([1, 1, 1]) and array([[ 7.53674324e-03, -1.24538561e-18, 2.56584428e-04], 249s [-1.24538561e-18, 7.95766460e-03, -1.15261325e-18], 249s [ 2.56584428e-04, -1.15261325e-18, 4.13198249e-02]]) 249s Multiply array([0.00779333, 0.00795766, 0.04157641]) and array([1, 1, 1]) 249s Adding _refln.sin_theta_over_lambda, found pre-existing names: ['_refln.f_meas', '_refln.hkl', '_refln.index_l', '_refln.index_k', '_refln.index_h'] 249s _refln.f_meas: is_value False provide_value False value ['26.557', '33.109', '9.008'] 249s _refln.sin_theta_over_lambda: is_value True provide_value True value [0.30490917676688184, 0.11099266814183358, 0.11971570659257974] 249s Loop info:{1: ['_space_group_symop.operation_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda']} 249s Set _refln.sin_theta_over_lambda to derived value [0.30490917676688184, 0.11099266814183358, 0.11971570659257974] 249s Function passed variables 0.30490917676688184 249s names in cat = {'_atom_type_scat.Cromer_Mann_b1', '_atom_type.number_in_cell', '_atom_type_scat.Cromer_Mann_b2', '_atom_type_scat.Cromer_Mann_a1', '_atom_type.atomic_number', '_atom_type.analytical_mass_percent', '_atom_type.key', '_atom_type_scat.Cromer_Mann_b3', '_atom_type_scat.versus_stol_list', '_atom_type_scat.length_neutron', '_atom_type_scat.Cromer_Mann_a2', '_atom_type_scat.dispersion_imag_mo', '_atom_type.atomic_mass', '_atom_type_scat.hi_ang_Fox_coeffs', '_atom_type_scat.hi_ang_Fox_c1', '_atom_type_scat.dispersion_imag', '_atom_type_scat.dispersion_source', '_atom_type.element_symbol', '_atom_type_scat.source', '_atom_type_scat.hi_ang_Fox_c3', '_atom_type_scat.dispersion_real_mo', '_atom_type_scat.dispersion_imag_cu', '_atom_type.radius_contact', '_atom_type.display_colour', '_atom_type.radius_bond', '_atom_type_scat.hi_ang_Fox_c2', '_atom_type_scat.dispersion', '_atom_type.oxidation_number', '_atom_type.description', '_atom_type.symbol', '_atom_type_scat.hi_ang_Fox_c0', '_atom_type_scat.dispersion_real', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type_scat.Cromer_Mann_c', '_atom_type.electron_count', '_atom_type_scat.Cromer_Mann_a4', '_atom_type_scat.Cromer_Mann_b4', '_atom_type_scat.dispersion_real_cu', '_atom_type_scat.Cromer_Mann_a3'} 249s names in cat -> ['_atom_type.number_in_cell', '_atom_type.atomic_mass', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type.oxidation_number', '_atom_type.symbol', '_atom_type_scat.dispersion_real'] 249s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 249s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_diffrn_radiation.probe'] 249s Aliases for _diffrn_radiation.probe: [('_diffrn_radiation.probe', ['_diffrn_radiation.probe', '_diffrn_radiation_probe'])] 249s Warning: no way of deriving item _diffrn_radiation.probe, allow_defaults is False 249s Derivation of _diffrn_radiation.probe failed, None returned 249s Warning: no way of deriving item _refln.form_factor_table, allow_defaults is False 249s Derivation of _refln.form_factor_table failed, None returned 249s Warning: no way of deriving item _refln.f_complex, allow_defaults is False 249s Derivation of _refln.f_complex failed, None returned 249s Warning: no way of deriving item _refln.f_calc, allow_defaults is False 249s All recursive calls will set allow_defaults to True 249s Recursion watch: call stack: ['_refln.F_calc'] 249s Aliases for _refln.F_calc: [('_refln.f_calc', ['_refln.F_calc', '_refln_F_calc'])] 249s Executing function for _refln.f_calc: 249s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex'] 249s Aliases for _refln.f_complex: [] 249s Executing function for _refln.f_complex: 249s _refln.hkl: is_value False provide_value True value [[0, 0, 3], [0, 1, 1], [1, 1, 1]] 249s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table'] 249s Aliases for _refln.form_factor_table: [('_refln.form_factor_table', ['_refln.form_factor_table'])] 249s Executing function for _refln.form_factor_table: 249s _refln.sin_theta_over_lambda: is_value True provide_value True value [0.30490917676688184, 0.11099266814183358, 0.11971570659257974] 249s Function passed variables 0.30490917676688184 249s names in cat = {'_atom_type_scat.Cromer_Mann_b1', '_atom_type.number_in_cell', '_atom_type_scat.Cromer_Mann_b2', '_atom_type_scat.Cromer_Mann_a1', '_atom_type.atomic_number', '_atom_type.analytical_mass_percent', '_atom_type.key', '_atom_type_scat.Cromer_Mann_b3', '_atom_type_scat.versus_stol_list', '_atom_type_scat.length_neutron', '_atom_type_scat.Cromer_Mann_a2', '_atom_type_scat.dispersion_imag_mo', '_atom_type.atomic_mass', '_atom_type_scat.hi_ang_Fox_coeffs', '_atom_type_scat.hi_ang_Fox_c1', '_atom_type_scat.dispersion_imag', '_atom_type_scat.dispersion_source', '_atom_type.element_symbol', '_atom_type_scat.source', '_atom_type_scat.hi_ang_Fox_c3', '_atom_type_scat.dispersion_real_mo', '_atom_type_scat.dispersion_imag_cu', '_atom_type.radius_contact', '_atom_type.display_colour', '_atom_type.radius_bond', '_atom_type_scat.hi_ang_Fox_c2', '_atom_type_scat.dispersion', '_atom_type.oxidation_number', '_atom_type.description', '_atom_type.symbol', '_atom_type_scat.hi_ang_Fox_c0', '_atom_type_scat.dispersion_real', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type_scat.Cromer_Mann_c', '_atom_type.electron_count', '_atom_type_scat.Cromer_Mann_a4', '_atom_type_scat.Cromer_Mann_b4', '_atom_type_scat.dispersion_real_cu', '_atom_type_scat.Cromer_Mann_a3'} 249s names in cat -> ['_atom_type.number_in_cell', '_atom_type.atomic_mass', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type.oxidation_number', '_atom_type.symbol', '_atom_type_scat.dispersion_real'] 249s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 249s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_diffrn_radiation.probe'] 249s Aliases for _diffrn_radiation.probe: [('_diffrn_radiation.probe', ['_diffrn_radiation.probe', '_diffrn_radiation_probe'])] 249s Set _diffrn_radiation.probe to derived value 'x-ray' 249s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_atom_type_scat.cromer_mann_coeffs'] 249s Aliases for _atom_type_scat.cromer_mann_coeffs: [] 249s Executing function for _atom_type_scat.cromer_mann_coeffs: 249s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.cromer_mann_c'] 249s Aliases for _atom_type_scat.cromer_mann_c: [] 249s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 249s Indexed on _atom_type.symbol to get [0.2508, 0.2156, 0.003038] for ['o', 'c', 'h'] 249s Adding _atom_type_scat.cromer_mann_c, found pre-existing names: ['_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.dispersion_real', '_atom_type_scat.symbol'] 249s _atom_type_scat.dispersion_imag: is_value False provide_value False value ['.032', '.009', '0'] 249s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 249s Loop info:{1: ['_space_group_symop.operation_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda']} 249s Set _atom_type_scat.cromer_mann_c to derived value [0.2508, 0.2156, 0.003038] 249s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.cromer_mann_a1'] 249s Aliases for _atom_type_scat.cromer_mann_a1: [] 249s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 249s Indexed on _atom_type.symbol to get [3.0485, 2.31, 0.493002] for ['o', 'c', 'h'] 249s Adding _atom_type_scat.cromer_mann_a1, found pre-existing names: ['_atom_type_scat.dispersion_imag', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.source', '_atom_type_scat.dispersion_real', '_atom_type_scat.symbol'] 249s _atom_type_scat.dispersion_imag: is_value False provide_value False value ['.032', '.009', '0'] 249s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 249s Loop info:{1: ['_space_group_symop.operation_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda']} 249s Set _atom_type_scat.cromer_mann_a1 to derived value [3.0485, 2.31, 0.493002] 249s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.cromer_mann_b1'] 249s Aliases for _atom_type_scat.cromer_mann_b1: [] 249s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 249s Indexed on _atom_type.symbol to get [13.2771, 20.8439, 10.5109] for ['o', 'c', 'h'] 249s Adding _atom_type_scat.cromer_mann_b1, found pre-existing names: ['_atom_type_scat.dispersion_imag', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.source', '_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.symbol'] 249s _atom_type_scat.dispersion_imag: is_value False provide_value False value ['.032', '.009', '0'] 249s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 249s Loop info:{1: ['_space_group_symop.operation_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda']} 249s Set _atom_type_scat.cromer_mann_b1 to derived value [13.2771, 20.8439, 10.5109] 249s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.cromer_mann_a2'] 249s Aliases for _atom_type_scat.cromer_mann_a2: [] 249s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 249s Indexed on _atom_type.symbol to get [2.2868, 1.02, 0.322912] for ['o', 'c', 'h'] 249s Adding _atom_type_scat.cromer_mann_a2, found pre-existing names: ['_atom_type_scat.dispersion_imag', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.source', '_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.symbol'] 249s _atom_type_scat.dispersion_imag: is_value False provide_value False value ['.032', '.009', '0'] 249s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 249s Loop info:{1: ['_space_group_symop.operation_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda']} 249s Set _atom_type_scat.cromer_mann_a2 to derived value [2.2868, 1.02, 0.322912] 249s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.cromer_mann_b2'] 249s Aliases for _atom_type_scat.cromer_mann_b2: [] 249s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 249s Indexed on _atom_type.symbol to get [5.7011, 10.2075, 26.1257] for ['o', 'c', 'h'] 249s Adding _atom_type_scat.cromer_mann_b2, found pre-existing names: ['_atom_type_scat.dispersion_imag', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.symbol'] 249s _atom_type_scat.dispersion_imag: is_value False provide_value False value ['.032', '.009', '0'] 249s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 249s Loop info:{1: ['_space_group_symop.operation_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda']} 249s Set _atom_type_scat.cromer_mann_b2 to derived value [5.7011, 10.2075, 26.1257] 249s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.cromer_mann_a3'] 249s Aliases for _atom_type_scat.cromer_mann_a3: [] 249s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 249s Indexed on _atom_type.symbol to get [1.5463, 1.5886, 0.140191] for ['o', 'c', 'h'] 249s Adding _atom_type_scat.cromer_mann_a3, found pre-existing names: ['_atom_type_scat.cromer_mann_b2', '_atom_type_scat.dispersion_imag', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.symbol'] 249s _atom_type_scat.cromer_mann_b2: is_value True provide_value False value [5.7011, 10.2075, 26.1257] 249s Turning [5.7011, 10.2075, 26.1257] into string 249s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 249s Loop info:{1: ['_space_group_symop.operation_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda']} 249s Set _atom_type_scat.cromer_mann_a3 to derived value [1.5463, 1.5886, 0.140191] 249s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.cromer_mann_b3'] 249s Aliases for _atom_type_scat.cromer_mann_b3: [] 249s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 249s Indexed on _atom_type.symbol to get [0.3239, 0.5687, 3.14236] for ['o', 'c', 'h'] 249s Adding _atom_type_scat.cromer_mann_b3, found pre-existing names: ['_atom_type_scat.cromer_mann_b2', '_atom_type_scat.dispersion_imag', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.symbol'] 249s _atom_type_scat.cromer_mann_b2: is_value True provide_value False value [5.7011, 10.2075, 26.1257] 249s Turning [5.7011, 10.2075, 26.1257] into string 249s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 249s Loop info:{1: ['_space_group_symop.operation_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda']} 249s Set _atom_type_scat.cromer_mann_b3 to derived value [0.3239, 0.5687, 3.14236] 249s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.cromer_mann_a4'] 249s Aliases for _atom_type_scat.cromer_mann_a4: [] 249s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 249s Indexed on _atom_type.symbol to get [0.867, 0.865, 0.04081] for ['o', 'c', 'h'] 249s Adding _atom_type_scat.cromer_mann_a4, found pre-existing names: ['_atom_type_scat.cromer_mann_b2', '_atom_type_scat.dispersion_imag', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.symbol'] 249s _atom_type_scat.cromer_mann_b2: is_value True provide_value False value [5.7011, 10.2075, 26.1257] 249s Turning [5.7011, 10.2075, 26.1257] into string 249s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 249s Loop info:{1: ['_space_group_symop.operation_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda']} 249s Set _atom_type_scat.cromer_mann_a4 to derived value [0.867, 0.865, 0.04081] 249s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.cromer_mann_b4'] 249s Aliases for _atom_type_scat.cromer_mann_b4: [] 249s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 249s Indexed on _atom_type.symbol to get [32.9089, 51.6512, 57.7997] for ['o', 'c', 'h'] 249s Adding _atom_type_scat.cromer_mann_b4, found pre-existing names: ['_atom_type_scat.cromer_mann_b2', '_atom_type_scat.dispersion_imag', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_a4'] 249s _atom_type_scat.cromer_mann_b2: is_value True provide_value False value [5.7011, 10.2075, 26.1257] 249s Turning [5.7011, 10.2075, 26.1257] into string 249s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 249s Loop info:{1: ['_space_group_symop.operation_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda']} 249s Set _atom_type_scat.cromer_mann_b4 to derived value [32.9089, 51.6512, 57.7997] 249s Function passed variables 0.2508 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.867 32.9089 249s Function passed variables 0.2156 2.31 20.8439 1.02 10.2075 1.5886 0.5687 0.865 51.6512 249s Function passed variables 0.003038 0.493002 10.5109 0.322912 26.1257 0.140191 3.14236 0.04081 57.7997 249s Adding _atom_type_scat.cromer_mann_coeffs, found pre-existing names: ['_atom_type_scat.cromer_mann_b2', '_atom_type_scat.dispersion_imag', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_a4'] 249s _atom_type_scat.cromer_mann_b2: is_value True provide_value False value [5.7011, 10.2075, 26.1257] 249s Turning [5.7011, 10.2075, 26.1257] into string 249s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 249s Loop info:{1: ['_space_group_symop.operation_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda']} 249s Set _atom_type_scat.cromer_mann_coeffs to derived value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 249s Multiply -1 and 13.2771 249s Multiply -13.2771 and 0.30490917676688184 249s Multiply -4.048309630851567 and 0.30490917676688184 249s Multiply 3.0485 and 0.29101898981592705 249s Multiply -1 and 5.7011 249s Multiply -5.7011 and 0.30490917676688184 249s Multiply -1.7383177076656702 and 0.30490917676688184 249s Multiply 2.2868 and 0.588587887901539 249s Multiply -1 and 0.3239 249s Multiply -0.3239 and 0.30490917676688184 249s Multiply -0.09876008235479304 and 0.30490917676688184 249s Multiply 1.5463 and 0.9703360197013864 249s Multiply -1 and 32.9089 249s Multiply -32.9089 and 0.30490917676688184 249s Multiply -10.034225607303638 and 0.30490917676688184 249s Multiply 0.867 and 0.04690985632547541 249s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 249s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 249s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 249s Multiply -1 and 20.8439 249s Multiply -20.8439 and 0.30490917676688184 249s Multiply -6.355496389611209 and 0.30490917676688184 249s Multiply 2.31 and 0.1440133648720739 249s Multiply -1 and 10.2075 249s Multiply -10.2075 and 0.30490917676688184 249s Multiply -3.112360421847946 and 0.30490917676688184 249s Multiply 1.02 and 0.3871328922666993 249s Multiply -1 and 0.5687 249s Multiply -0.5687 and 0.30490917676688184 249s Multiply -0.1734018488273257 and 0.30490917676688184 249s Multiply 1.5886 and 0.9485015883890924 249s Multiply -1 and 51.6512 249s Multiply -51.6512 and 0.30490917676688184 249s Multiply -15.748924871021568 and 0.30490917676688184 249s Multiply 0.865 and 0.00821337203135163 249s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 249s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 249s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 249s Multiply -1 and 10.5109 249s Multiply -10.5109 and 0.30490917676688184 249s Multiply -3.2048698660790182 and 0.30490917676688184 249s Multiply 0.493002 and 0.3763656132000125 249s Multiply -1 and 26.1257 249s Multiply -26.1257 and 0.30490917676688184 249s Multiply -7.965965679458525 and 0.30490917676688184 249s Multiply 0.322912 and 0.0881340756126474 249s Multiply -1 and 3.14236 249s Multiply -3.14236 and 0.30490917676688184 249s Multiply -0.9581344007051789 and 0.30490917676688184 249s Multiply 0.140191 and 0.7466610304373589 249s Multiply -1 and 57.7997 249s Multiply -57.7997 and 0.30490917676688184 249s Multiply -17.62365894437274 and 0.30490917676688184 249s Multiply 0.04081 and 0.004637335421289795 249s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 249s Function passed variables 0.11099266814183358 249s names in cat = {'_atom_type_scat.Cromer_Mann_b1', '_atom_type.number_in_cell', '_atom_type_scat.Cromer_Mann_b2', '_atom_type_scat.Cromer_Mann_a1', '_atom_type.atomic_number', '_atom_type.analytical_mass_percent', '_atom_type.key', '_atom_type_scat.Cromer_Mann_b3', '_atom_type_scat.versus_stol_list', '_atom_type_scat.length_neutron', '_atom_type_scat.Cromer_Mann_a2', '_atom_type_scat.dispersion_imag_mo', '_atom_type.atomic_mass', '_atom_type_scat.hi_ang_Fox_coeffs', '_atom_type_scat.hi_ang_Fox_c1', '_atom_type_scat.dispersion_imag', '_atom_type_scat.dispersion_source', '_atom_type.element_symbol', '_atom_type_scat.source', '_atom_type_scat.hi_ang_Fox_c3', '_atom_type_scat.dispersion_real_mo', '_atom_type_scat.dispersion_imag_cu', '_atom_type.radius_contact', '_atom_type.display_colour', '_atom_type.radius_bond', '_atom_type_scat.hi_ang_Fox_c2', '_atom_type_scat.dispersion', '_atom_type.oxidation_number', '_atom_type.description', '_atom_type.symbol', '_atom_type_scat.hi_ang_Fox_c0', '_atom_type_scat.dispersion_real', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type_scat.Cromer_Mann_c', '_atom_type.electron_count', '_atom_type_scat.Cromer_Mann_a4', '_atom_type_scat.Cromer_Mann_b4', '_atom_type_scat.dispersion_real_cu', '_atom_type_scat.Cromer_Mann_a3'} 249s names in cat -> ['_atom_type_scat.Cromer_Mann_b1', '_atom_type.number_in_cell', '_atom_type_scat.Cromer_Mann_b2', '_atom_type_scat.Cromer_Mann_a1', '_atom_type_scat.Cromer_Mann_b3', '_atom_type_scat.Cromer_Mann_a2', '_atom_type.atomic_mass', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type.oxidation_number', '_atom_type.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type_scat.Cromer_Mann_c', '_atom_type_scat.Cromer_Mann_a4', '_atom_type_scat.Cromer_Mann_b4', '_atom_type_scat.Cromer_Mann_a3'] 249s _atom_type_scat.Cromer_Mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 249s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 249s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 249s Multiply -1 and 13.2771 249s Multiply -13.2771 and 0.11099266814183358 249s Multiply -1.4736607541859386 and 0.11099266814183358 249s Multiply 3.0485 and 0.8491108472655889 249s Multiply -1 and 5.7011 249s Multiply -5.7011 and 0.11099266814183358 249s Multiply -0.6327803003434074 and 0.11099266814183358 249s Multiply 2.2868 and 0.9321756896230838 249s Multiply -1 and 0.3239 249s Multiply -0.3239 and 0.11099266814183358 249s Multiply -0.035950525211139894 and 0.11099266814183358 249s Multiply 1.5463 and 0.9960177057338953 249s Multiply -1 and 32.9089 249s Multiply -32.9089 and 0.11099266814183358 249s Multiply -3.6526466166127873 and 0.11099266814183358 249s Multiply 0.867 and 0.6666987436723893 249s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 249s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 249s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 249s Multiply -1 and 20.8439 249s Multiply -20.8439 and 0.11099266814183358 249s Multiply -2.313520075481565 and 0.11099266814183358 249s Multiply 2.31 and 0.7735354603668174 249s Multiply -1 and 10.2075 249s Multiply -10.2075 and 0.11099266814183358 249s Multiply -1.1329576600577662 and 0.11099266814183358 249s Multiply 1.02 and 0.8818352837078964 249s Multiply -1 and 0.5687 249s Multiply -0.5687 and 0.11099266814183358 249s Multiply -0.06312153037226076 and 0.11099266814183358 249s Multiply 1.5886 and 0.9930184579202513 249s Multiply -1 and 51.6512 249s Multiply -51.6512 and 0.11099266814183358 249s Multiply -5.732904500727475 and 0.11099266814183358 249s Multiply 0.865 and 0.5292415332474727 249s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 249s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 249s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 249s Multiply -1 and 10.5109 249s Multiply -10.5109 and 0.11099266814183358 249s Multiply -1.1666328355719984 and 0.11099266814183358 249s Multiply 0.493002 and 0.8785454022227172 249s Multiply -1 and 26.1257 249s Multiply -26.1257 and 0.11099266814183358 249s Multiply -2.8997611500731013 and 0.11099266814183358 249s Multiply 0.322912 and 0.7248052890535747 249s Multiply -1 and 3.14236 249s Multiply -3.14236 and 0.11099266814183358 249s Multiply -0.34877892066217214 and 0.11099266814183358 249s Multiply 0.140191 and 0.9620278265607721 249s Multiply -1 and 57.7997 249s Multiply -57.7997 and 0.11099266814183358 249s Multiply -6.4153429207975385 and 0.11099266814183358 249s Multiply 0.04081 and 0.49063440175116674 249s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 249s Function passed variables 0.11971570659257974 249s names in cat = {'_atom_type_scat.Cromer_Mann_b1', '_atom_type.number_in_cell', '_atom_type_scat.Cromer_Mann_b2', '_atom_type_scat.Cromer_Mann_a1', '_atom_type.atomic_number', '_atom_type.analytical_mass_percent', '_atom_type.key', '_atom_type_scat.Cromer_Mann_b3', '_atom_type_scat.versus_stol_list', '_atom_type_scat.length_neutron', '_atom_type_scat.Cromer_Mann_a2', '_atom_type_scat.dispersion_imag_mo', '_atom_type.atomic_mass', '_atom_type_scat.hi_ang_Fox_coeffs', '_atom_type_scat.hi_ang_Fox_c1', '_atom_type_scat.dispersion_imag', '_atom_type_scat.dispersion_source', '_atom_type.element_symbol', '_atom_type_scat.source', '_atom_type_scat.hi_ang_Fox_c3', '_atom_type_scat.dispersion_real_mo', '_atom_type_scat.dispersion_imag_cu', '_atom_type.radius_contact', '_atom_type.display_colour', '_atom_type.radius_bond', '_atom_type_scat.hi_ang_Fox_c2', '_atom_type_scat.dispersion', '_atom_type.oxidation_number', '_atom_type.description', '_atom_type.symbol', '_atom_type_scat.hi_ang_Fox_c0', '_atom_type_scat.dispersion_real', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type_scat.Cromer_Mann_c', '_atom_type.electron_count', '_atom_type_scat.Cromer_Mann_a4', '_atom_type_scat.Cromer_Mann_b4', '_atom_type_scat.dispersion_real_cu', '_atom_type_scat.Cromer_Mann_a3'} 249s names in cat -> ['_atom_type_scat.Cromer_Mann_b1', '_atom_type.number_in_cell', '_atom_type_scat.Cromer_Mann_b2', '_atom_type_scat.Cromer_Mann_a1', '_atom_type_scat.Cromer_Mann_b3', '_atom_type_scat.Cromer_Mann_a2', '_atom_type.atomic_mass', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type.oxidation_number', '_atom_type.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type_scat.Cromer_Mann_c', '_atom_type_scat.Cromer_Mann_a4', '_atom_type_scat.Cromer_Mann_b4', '_atom_type_scat.Cromer_Mann_a3'] 249s _atom_type_scat.Cromer_Mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 249s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 249s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 249s Multiply -1 and 13.2771 249s Multiply -13.2771 and 0.11971570659257974 249s Multiply -1.5894774080003407 and 0.11971570659257974 249s Multiply 3.0485 and 0.8267231443789187 249s Multiply -1 and 5.7011 249s Multiply -5.7011 and 0.11971570659257974 249s Multiply -0.6825112148549564 and 0.11971570659257974 249s Multiply 2.2868 and 0.9215416430914565 249s Multiply -1 and 0.3239 249s Multiply -0.3239 and 0.11971570659257974 249s Multiply -0.03877591736533658 and 0.11971570659257974 249s Multiply 1.5463 and 0.9953686714839597 249s Multiply -1 and 32.9089 249s Multiply -32.9089 and 0.11971570659257974 249s Multiply -3.9397122166845477 and 0.11971570659257974 249s Multiply 0.867 and 0.6239747152965281 249s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 249s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 249s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 249s Multiply -1 and 20.8439 249s Multiply -20.8439 and 0.11971570659257974 249s Multiply -2.495342216645073 and 0.11971570659257974 249s Multiply 2.31 and 0.7417584286682923 249s Multiply -1 and 10.2075 249s Multiply -10.2075 and 0.11971570659257974 249s Multiply -1.2219980750437576 and 0.11971570659257974 249s Multiply 1.02 and 0.8639050923674326 249s Multiply -1 and 0.5687 249s Multiply -0.5687 and 0.11971570659257974 249s Multiply -0.0680823223392001 and 0.11971570659257974 249s Multiply 1.5886 and 0.9918826021322389 249s Multiply -1 and 51.6512 249s Multiply -51.6512 and 0.11971570659257974 249s Multiply -6.183459904354655 and 0.11971570659257974 249s Multiply 0.865 and 0.4769911834315142 249s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 249s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 249s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 249s Multiply -1 and 10.5109 249s Multiply -10.5109 and 0.11971570659257974 249s Multiply -1.2583198204239463 and 0.11971570659257974 249s Multiply 0.493002 and 0.8601567435315477 249s Multiply -1 and 26.1257 249s Multiply -26.1257 and 0.11971570659257974 249s Multiply -3.1276566357257605 and 0.11971570659257974 249s Multiply 0.322912 and 0.6876814038335244 249s Multiply -1 and 3.14236 249s Multiply -3.14236 and 0.11971570659257974 249s Multiply -0.37618984776825887 and 0.11971570659257974 249s Multiply 0.140191 and 0.9559632257698577 249s Multiply -1 and 57.7997 249s Multiply -57.7997 and 0.11971570659257974 249s Multiply -6.919531926339132 and 0.11971570659257974 249s Multiply 0.04081 and 0.43675772011205416 249s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 249s Adding _refln.form_factor_table, found pre-existing names: ['_refln.sin_theta_over_lambda', '_refln.f_meas', '_refln.hkl', '_refln.index_l', '_refln.index_k', '_refln.index_h'] 249s _refln.sin_theta_over_lambda: is_value True provide_value False value [0.30490917676688184, 0.11099266814183358, 0.11971570659257974] 249s Turning [0.30490917676688184, 0.11099266814183358, 0.11971570659257974] into string 249s _refln.form_factor_table: is_value False provide_value True value [['o', 'c', 'h'], ['o', 'c', 'h'], ['o', 'c', 'h']] 249s Loop info:{1: ['_space_group_symop.operation_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table']} 249s Set _refln.form_factor_table to derived value [{'o': np.float64(4.025055605205535), 'c': np.float64(2.457040613088555), 'h': np.float64(0.3219109568396504)}, {'o': np.float64(7.089183774059499), 'c': np.float64(4.937241951340578), 'h': np.float64(0.8251013988543182)}, {'o': np.float64(6.958571589938414), 'c': np.float64(4.798547239854071), 'h': np.float64(0.8009990954909061)}] 249s Function passed variables array([0, 0, 3]) {'o': np.float64(4.025055605205535), 'c': np.float64(2.457040613088555), 'h': np.float64(0.3219109568396504)} 249s names in cat = {'_atom_site.fract_z_su', '_atom_site.Cartn_y_su', '_atom_site.disorder_assembly', '_atom_site_aniso.B_23_su', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_y', '_atom_site_aniso.U_11_su', '_atom_site.label_component_2', '_atom_site_aniso.B_22', '_atom_site.calc_flag', '_atom_site_aniso.B_13_su', '_atom_site.label_component_6', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_12', '_atom_site_aniso.B_11_su', '_atom_site.Cartn_x_su', '_atom_site.refinement_flags_occupancy', '_atom_site.restraints', '_atom_site_aniso.U_11', '_atom_site.Cartn_z', '_atom_site_aniso.U_12_su', '_atom_site.adp_type', '_atom_site.Cartn_x', '_atom_site_aniso.B_22_su', '_atom_site.occupancy', '_atom_site_aniso.B_13', '_atom_site.Cartn_y', '_atom_site.label_component_1', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_12', '_atom_site_aniso.U_13_su', '_atom_site.label_component_4', '_atom_site.disorder_group', '_atom_site.U_iso_or_equiv', '_atom_site.type_symbol', '_atom_site.calc_attached_atom', '_atom_site.label', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags', '_atom_site.constraints', '_atom_site.chemical_conn_number', '_atom_site.occupancy_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_23', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_23', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.matrix_B', '_atom_site.fract_x', '_atom_site.fract_x_su', '_atom_site_aniso.ratio', '_atom_site.site_symmetry_order', '_atom_site.B_iso_or_equiv', '_atom_site.fract_xyz', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_11', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_13', '_atom_site.tensor_beta', '_atom_site.label_component_3', '_atom_site_aniso.B_33', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.B_12_su', '_atom_site.fract_z', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_0', '_atom_site_aniso.U_22_su', '_atom_site.label_component_5', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Cartn_z_su', '_atom_site.refinement_flags_posn', '_atom_site.attached_hydrogens', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22', '_atom_site.description', '_atom_site.fract_y_su'} 249s names in cat -> ['_atom_site.fract_y', '_atom_site_aniso.U_11', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site_aniso.U_12', '_atom_site.U_iso_or_equiv', '_atom_site.label', '_atom_site_aniso.U_23', '_atom_site.fract_x', '_atom_site_aniso.U_13', '_atom_site.fract_z', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22'] 249s _atom_site.fract_y: is_value False provide_value True value ['.6374(5)', '.5162(5)', '.5707(5)', '.6930(8)', '.6704(8)', '.7488(8)', '.8529(8)', '.8778(9)', '.7975(8)', '.6092(7)'] 249s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity'] 249s Aliases for _atom_site.site_symmetry_multiplicity: [('_atom_site.site_symmetry_multiplicity', ['_atom_site.site_symmetry_multiplicity', '_atom_site_site_symmetry_multiplicity', '_atom_site_symmetry_multiplicity', '_atom_site.symmetry_multiplicity'])] 249s Executing function for _atom_site.site_symmetry_multiplicity: 249s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_xyz'] 249s Aliases for _atom_site.fract_xyz: [('_atom_site.fract_xyz', ['_atom_site.fract_xyz'])] 249s Executing function for _atom_site.fract_xyz: 249s _atom_site.fract_x: is_value False provide_value True value ['.5505(5)', '.4009(5)', '.2501(5)', '.4170(7)', '.3145(7)', '.2789(8)', '.3417(9)', '.4445(9)', '.4797(8)', '.4549(7)'] 249s _atom_site.fract_y: is_value False provide_value True value ['.6374(5)', '.5162(5)', '.5707(5)', '.6930(8)', '.6704(8)', '.7488(8)', '.8529(8)', '.8778(9)', '.7975(8)', '.6092(7)'] 249s _atom_site.fract_z: is_value False provide_value True value ['.1605(11)', '.2290(11)', '.6014(13)', '.4954(15)', '.6425(16)', '.8378(17)', '.8859(18)', '.7425(18)', '.5487(17)', '.2873(16)'] 249s Function passed variables 0.5505 0.6374 0.1605 249s Function passed variables 0.4009 0.5162 0.229 249s Function passed variables 0.2501 0.5707 0.6014 249s Function passed variables 0.417 0.693 0.4954 249s Function passed variables 0.3145 0.6704 0.6425 249s Function passed variables 0.2789 0.7488 0.8378 249s Function passed variables 0.3417 0.8529 0.8859 249s Function passed variables 0.4445 0.8778 0.7425 249s Function passed variables 0.4797 0.7975 0.5487 249s Function passed variables 0.4549 0.6092 0.2873 249s Adding _atom_site.fract_xyz, found pre-existing names: ['_atom_site.occupancy', '_atom_site.fract_z', '_atom_site.fract_y', '_atom_site.label', '_atom_site.fract_x', '_atom_site.adp_type', '_atom_site.u_iso_or_equiv'] 249s _atom_site.occupancy: is_value False provide_value False value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 249s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 249s Loop info:{1: ['_space_group_symop.operation_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table']} 249s Set _atom_site.fract_xyz to derived value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 249s Function passed variables [0.5505, 0.6374, 0.1605] 249s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 249s names in cat -> ['_space_group_symop.operation_xyz'] 249s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 249s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.r'] 249s Aliases for _space_group_symop.r: [] 249s Executing function for _space_group_symop.r: 249s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.r', '_space_group_symop.seitz_matrix'] 249s Aliases for _space_group_symop.seitz_matrix: [] 249s Executing function for _space_group_symop.seitz_matrix: 249s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 249s Function passed variables '+x,+y,+z' 249s Multiply 1 and 1 249s Multiply 1 and 1 249s Multiply 1 and 1 249s Function passed variables '1/2-x,1/2+y,-z' 249s Multiply 1 and 1 249s Multiply -1 and 1 249s Multiply 1 and 1 249s Multiply 1 and 1 249s Multiply -1 and 1 249s Function passed variables '-x,-y,-z' 249s Multiply -1 and 1 249s Multiply -1 and 1 249s Multiply -1 and 1 249s Function passed variables '1/2+x,1/2-y,+z' 249s Multiply 1 and 1 249s Multiply 1 and 1 249s Multiply 1 and 1 249s Multiply -1 and 1 249s Multiply 1 and 1 249s Adding _space_group_symop.seitz_matrix, found pre-existing names: ['_space_group_symop.operation_xyz'] 249s _space_group_symop.operation_xyz: is_value False provide_value False value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 249s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 249s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table']} 249s Set _space_group_symop.seitz_matrix to derived value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 249s Function passed variables [[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]] 249s Function passed variables [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]] 249s Function passed variables [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]] 249s Function passed variables [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]] 249s Adding _space_group_symop.r, found pre-existing names: ['_space_group_symop.seitz_matrix', '_space_group_symop.operation_xyz'] 249s _space_group_symop.seitz_matrix: is_value False provide_value False value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 249s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 249s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table']} 249s Set _space_group_symop.r to derived value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 249s Multiply [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] and [0.5505, 0.6374, 0.1605] 249s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.t'] 249s Aliases for _space_group_symop.t: [] 249s Executing function for _space_group_symop.t: 249s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 249s Function passed variables array([[1., 0., 0., 0.], 249s [0., 1., 0., 0.], 249s [0., 0., 1., 0.], 249s [0., 0., 0., 1.]]) 249s Function passed variables array([[-1. , 0. , 0. , 0.5], 249s [ 0. , 1. , 0. , 0.5], 249s [ 0. , 0. , -1. , 0. ], 249s [ 0. , 0. , 0. , 1. ]]) 249s Function passed variables array([[-1., 0., 0., 0.], 249s [ 0., -1., 0., 0.], 249s [ 0., 0., -1., 0.], 249s [ 0., 0., 0., 1.]]) 249s Function passed variables array([[ 1. , 0. , 0. , 0.5], 249s [ 0. , -1. , 0. , 0.5], 249s [ 0. , 0. , 1. , 0. ], 249s [ 0. , 0. , 0. , 1. ]]) 249s Adding _space_group_symop.t, found pre-existing names: ['_space_group_symop.r', '_space_group_symop.seitz_matrix', '_space_group_symop.operation_xyz'] 249s _space_group_symop.r: is_value False provide_value False value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 249s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 249s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table']} 249s Set _space_group_symop.t to derived value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 249s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 249s Multiply array([[-1., 0., 0.], 249s [ 0., 1., 0.], 249s [ 0., 0., -1.]]) and [0.5505, 0.6374, 0.1605] 249s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 249s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 249s Multiply array([[-1., 0., 0.], 249s [ 0., -1., 0.], 249s [ 0., 0., -1.]]) and [0.5505, 0.6374, 0.1605] 249s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 249s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 249s Multiply array([[ 1., 0., 0.], 249s [ 0., -1., 0.], 249s [ 0., 0., 1.]]) and [0.5505, 0.6374, 0.1605] 249s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 249s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group.multiplicity'] 249s Aliases for _space_group.multiplicity: [] 249s Executing function for _space_group.multiplicity: 249s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 249s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 249s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 249s Set _space_group.multiplicity to derived value 4 249s Function passed variables [0.4009, 0.5162, 0.229] 249s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 249s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 249s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 249s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 249s Multiply array([[1., 0., 0.], 249s [0., 1., 0.], 249s [0., 0., 1.]]) and [0.4009, 0.5162, 0.229] 249s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 249s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 249s Multiply array([[-1., 0., 0.], 249s [ 0., 1., 0.], 249s [ 0., 0., -1.]]) and [0.4009, 0.5162, 0.229] 249s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 249s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 249s Multiply array([[-1., 0., 0.], 249s [ 0., -1., 0.], 249s [ 0., 0., -1.]]) and [0.4009, 0.5162, 0.229] 249s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 249s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 249s Multiply array([[ 1., 0., 0.], 249s [ 0., -1., 0.], 249s [ 0., 0., 1.]]) and [0.4009, 0.5162, 0.229] 249s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 249s _space_group.multiplicity: is_value True provide_value True value 4 249s Function passed variables [0.2501, 0.5707, 0.6014] 249s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 249s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 249s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 249s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 249s Multiply array([[1., 0., 0.], 249s [0., 1., 0.], 249s [0., 0., 1.]]) and [0.2501, 0.5707, 0.6014] 249s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 249s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 249s Multiply array([[-1., 0., 0.], 249s [ 0., 1., 0.], 249s [ 0., 0., -1.]]) and [0.2501, 0.5707, 0.6014] 249s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 249s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 249s Multiply array([[-1., 0., 0.], 249s [ 0., -1., 0.], 249s [ 0., 0., -1.]]) and [0.2501, 0.5707, 0.6014] 249s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 249s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 249s Multiply array([[ 1., 0., 0.], 249s [ 0., -1., 0.], 249s [ 0., 0., 1.]]) and [0.2501, 0.5707, 0.6014] 249s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 249s _space_group.multiplicity: is_value True provide_value True value 4 249s Function passed variables [0.417, 0.693, 0.4954] 249s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 249s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 249s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 249s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 249s Multiply array([[1., 0., 0.], 249s [0., 1., 0.], 249s [0., 0., 1.]]) and [0.417, 0.693, 0.4954] 249s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 249s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 249s Multiply array([[-1., 0., 0.], 249s [ 0., 1., 0.], 249s [ 0., 0., -1.]]) and [0.417, 0.693, 0.4954] 249s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 249s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 249s Multiply array([[-1., 0., 0.], 249s [ 0., -1., 0.], 249s [ 0., 0., -1.]]) and [0.417, 0.693, 0.4954] 249s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 249s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 249s Multiply array([[ 1., 0., 0.], 249s [ 0., -1., 0.], 249s [ 0., 0., 1.]]) and [0.417, 0.693, 0.4954] 249s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 249s _space_group.multiplicity: is_value True provide_value True value 4 249s Function passed variables [0.3145, 0.6704, 0.6425] 249s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 249s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 249s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 249s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 249s Multiply array([[1., 0., 0.], 249s [0., 1., 0.], 249s [0., 0., 1.]]) and [0.3145, 0.6704, 0.6425] 249s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 249s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 249s Multiply array([[-1., 0., 0.], 249s [ 0., 1., 0.], 249s [ 0., 0., -1.]]) and [0.3145, 0.6704, 0.6425] 249s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 249s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 249s Multiply array([[-1., 0., 0.], 249s [ 0., -1., 0.], 249s [ 0., 0., -1.]]) and [0.3145, 0.6704, 0.6425] 249s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 249s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 249s Multiply array([[ 1., 0., 0.], 249s [ 0., -1., 0.], 249s [ 0., 0., 1.]]) and [0.3145, 0.6704, 0.6425] 249s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 249s _space_group.multiplicity: is_value True provide_value True value 4 249s Function passed variables [0.2789, 0.7488, 0.8378] 249s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 249s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 249s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 249s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 249s Multiply array([[1., 0., 0.], 249s [0., 1., 0.], 249s [0., 0., 1.]]) and [0.2789, 0.7488, 0.8378] 249s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 249s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 249s Multiply array([[-1., 0., 0.], 249s [ 0., 1., 0.], 249s [ 0., 0., -1.]]) and [0.2789, 0.7488, 0.8378] 249s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 249s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 249s Multiply array([[-1., 0., 0.], 249s [ 0., -1., 0.], 249s [ 0., 0., -1.]]) and [0.2789, 0.7488, 0.8378] 249s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 249s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 249s Multiply array([[ 1., 0., 0.], 249s [ 0., -1., 0.], 249s [ 0., 0., 1.]]) and [0.2789, 0.7488, 0.8378] 249s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 249s _space_group.multiplicity: is_value True provide_value True value 4 249s Function passed variables [0.3417, 0.8529, 0.8859] 249s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 249s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 249s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 249s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 249s Multiply array([[1., 0., 0.], 249s [0., 1., 0.], 249s [0., 0., 1.]]) and [0.3417, 0.8529, 0.8859] 249s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 249s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 249s Multiply array([[-1., 0., 0.], 249s [ 0., 1., 0.], 249s [ 0., 0., -1.]]) and [0.3417, 0.8529, 0.8859] 249s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 249s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 249s Multiply array([[-1., 0., 0.], 249s [ 0., -1., 0.], 249s [ 0., 0., -1.]]) and [0.3417, 0.8529, 0.8859] 249s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 249s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 249s Multiply array([[ 1., 0., 0.], 249s [ 0., -1., 0.], 249s [ 0., 0., 1.]]) and [0.3417, 0.8529, 0.8859] 249s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 249s _space_group.multiplicity: is_value True provide_value True value 4 249s Function passed variables [0.4445, 0.8778, 0.7425] 249s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 249s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 249s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 249s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 249s Multiply array([[1., 0., 0.], 249s [0., 1., 0.], 249s [0., 0., 1.]]) and [0.4445, 0.8778, 0.7425] 249s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 249s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 249s Multiply array([[-1., 0., 0.], 249s [ 0., 1., 0.], 249s [ 0., 0., -1.]]) and [0.4445, 0.8778, 0.7425] 249s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 249s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 249s Multiply array([[-1., 0., 0.], 249s [ 0., -1., 0.], 249s [ 0., 0., -1.]]) and [0.4445, 0.8778, 0.7425] 249s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 249s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 249s Multiply array([[ 1., 0., 0.], 249s [ 0., -1., 0.], 249s [ 0., 0., 1.]]) and [0.4445, 0.8778, 0.7425] 249s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 249s _space_group.multiplicity: is_value True provide_value True value 4 249s Function passed variables [0.4797, 0.7975, 0.5487] 249s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 249s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 249s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 249s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 249s Multiply array([[1., 0., 0.], 249s [0., 1., 0.], 249s [0., 0., 1.]]) and [0.4797, 0.7975, 0.5487] 249s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 249s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 249s Multiply array([[-1., 0., 0.], 249s [ 0., 1., 0.], 249s [ 0., 0., -1.]]) and [0.4797, 0.7975, 0.5487] 249s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 249s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 249s Multiply array([[-1., 0., 0.], 249s [ 0., -1., 0.], 249s [ 0., 0., -1.]]) and [0.4797, 0.7975, 0.5487] 249s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 249s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 249s Multiply array([[ 1., 0., 0.], 249s [ 0., -1., 0.], 249s [ 0., 0., 1.]]) and [0.4797, 0.7975, 0.5487] 249s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 249s _space_group.multiplicity: is_value True provide_value True value 4 249s Function passed variables [0.4549, 0.6092, 0.2873] 249s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 249s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 249s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 249s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 249s Multiply array([[1., 0., 0.], 249s [0., 1., 0.], 249s [0., 0., 1.]]) and [0.4549, 0.6092, 0.2873] 249s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 249s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 249s Multiply array([[-1., 0., 0.], 249s [ 0., 1., 0.], 249s [ 0., 0., -1.]]) and [0.4549, 0.6092, 0.2873] 249s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 249s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 249s Multiply array([[-1., 0., 0.], 249s [ 0., -1., 0.], 249s [ 0., 0., -1.]]) and [0.4549, 0.6092, 0.2873] 249s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 249s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 249s Multiply array([[ 1., 0., 0.], 249s [ 0., -1., 0.], 249s [ 0., 0., 1.]]) and [0.4549, 0.6092, 0.2873] 249s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 249s _space_group.multiplicity: is_value True provide_value True value 4 249s Adding _atom_site.site_symmetry_multiplicity, found pre-existing names: ['_atom_site.occupancy', '_atom_site.fract_z', '_atom_site.fract_y', '_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_xyz', '_atom_site.adp_type', '_atom_site.u_iso_or_equiv'] 249s _atom_site.occupancy: is_value False provide_value False value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 249s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 249s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table']} 249s Set _atom_site.site_symmetry_multiplicity to derived value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 249s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 249s Multiply 4.0 and 1.0 249s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.type_symbol'] 249s Aliases for _atom_site.type_symbol: [('_atom_site.type_symbol', ['_atom_site.type_symbol', '_atom_site_type_symbol'])] 249s Executing function for _atom_site.type_symbol: 249s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 249s Function passed variables 'o1' 249s Function passed variables 'o2' 249s Function passed variables 'o3' 249s Function passed variables 'c1' 249s Function passed variables 'c2' 249s Function passed variables 'c3' 249s Function passed variables 'c4' 249s Function passed variables 'c5' 249s Function passed variables 'c6' 249s Function passed variables 'c7' 249s Adding _atom_site.type_symbol, found pre-existing names: ['_atom_site.occupancy', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_z', '_atom_site.fract_y', '_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_xyz', '_atom_site.adp_type', '_atom_site.u_iso_or_equiv'] 249s _atom_site.occupancy: is_value False provide_value False value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 249s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 249s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site.type_symbol'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table']} 249s Set _atom_site.type_symbol to derived value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 249s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 249s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 249s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 249s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 249s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 249s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 249s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 249s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 249s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 249s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 249s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 249s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 249s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 249s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 249s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 249s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089, [0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089]] 249s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_type_scat.dispersion'] 249s Aliases for _atom_type_scat.dispersion: [('_atom_type_scat.dispersion', ['_atom_type_scat.dispersion'])] 249s Executing function for _atom_type_scat.dispersion: 249s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 249s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 249s Function passed variables 0.047 0.032 249s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_type_scat.dispersion', '_reflns.apply_dispersion_to_fcalc'] 249s Aliases for _reflns.apply_dispersion_to_fcalc: [] 249s **Tried pullbacks, obtained for reflns {} 249s Set _reflns.apply_dispersion_to_fcalc to derived value 'yes' 249s Function passed variables 0.017 0.009 249s _reflns.apply_dispersion_to_fcalc: is_value False provide_value True value 'yes' 249s Function passed variables 0.0 0.0 249s _reflns.apply_dispersion_to_fcalc: is_value False provide_value True value 'yes' 249s Adding _atom_type_scat.dispersion, found pre-existing names: ['_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.dispersion_imag', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_a4'] 249s _atom_type_scat.cromer_mann_b2: is_value True provide_value False value [5.7011, 10.2075, 26.1257] 249s Turning [5.7011, 10.2075, 26.1257] into string 249s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 249s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.dispersion'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site.type_symbol'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table']} 249s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 249s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 249s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 249s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 249s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 249s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 249s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 249s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 249s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 249s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 249s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 249s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 249s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 249s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 249s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 249s Compound keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089, [0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], (0.047+0.032j)] 249s Multiply 4.0 and np.complex128(4.072055605205534+0.032j) 249s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 249s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 249s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 249s Multiply -1 and array([0, 0, 3]) 249s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 249s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 249s [0., 1., 0.], 249s [0., 0., 1.]]) 249s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta'] 249s Aliases for _atom_site.tensor_beta: [('_atom_site.tensor_beta', ['_atom_site.tensor_beta'])] 249s Executing function for _atom_site.tensor_beta: 249s _atom_site.u_iso_or_equiv: is_value False provide_value True value ['.035(3)', '.033(3)', '.043(4)', '.029(4)', '.031(5)', '.040(5)', '.045(6)', '.045(6)', '.038(5)', '.029(4)'] 249s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 249s _atom_site.adp_type: is_value False provide_value True value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'] 249s Function passed variables 'o1' 'uani' 0.035 None 249s names in cat = {'_atom_site_aniso.U_23', '_atom_site_aniso.B_23', '_atom_site_aniso.U_11', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.label', '_atom_site_aniso.matrix_B', '_atom_site_aniso.ratio', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_22', '_atom_site_aniso.B_11', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_12', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_33', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site_aniso.B_12', '_atom_site_aniso.B_33', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_12_su'} 249s names in cat -> ['_atom_site_aniso.U_23', '_atom_site_aniso.U_11', '_atom_site_aniso.label', '_atom_site_aniso.U_12', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13'] 249s _atom_site_aniso.U_23: is_value False provide_value True value ['-.007(2)', '-.010(2)', '-.007(3)', '-.004(3)', '-.007(3)', '-.010(4)', '-.010(4)', '-.010(4)', '-.005(4)', '-.002(3)'] 249s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 249s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_atom_site_aniso.matrix_u'] 249s Aliases for _atom_site_aniso.matrix_u: [] 249s Executing function for _atom_site_aniso.matrix_u: 249s _atom_site_aniso.u_11: is_value False provide_value True value ['.029(3)', '.029(3)', '.033(3)', '.028(4)', '.027(4)', '.044(5)', '.057(6)', '.057(6)', '.044(5)', '.029(4)'] 249s _atom_site_aniso.u_12: is_value False provide_value True value ['-.008(3)', '-.008(3)', '-.003(3)', '.000(4)', '.003(4)', '.011(5)', '.014(5)', '.011(5)', '.003(4)', '.005(4)'] 249s _atom_site_aniso.u_13: is_value False provide_value True value ['.017(2)', '.015(2)', '.018(3)', '.005(3)', '.003(3)', '.003(4)', '-.006(4)', '-.002(4)', '-.002(4)', '.006(3)'] 249s _atom_site_aniso.u_22: is_value False provide_value True value ['.033(3)', '.031(3)', '.033(4)', '.036(5)', '.032(5)', '.041(5)', '.034(6)', '.042(5)', '.026(5)', '.028(4)'] 249s _atom_site_aniso.u_23: is_value False provide_value True value ['-.007(2)', '-.010(2)', '-.007(3)', '-.004(3)', '-.007(3)', '-.010(4)', '-.010(4)', '-.010(4)', '-.005(4)', '-.002(3)'] 249s _atom_site_aniso.u_33: is_value False provide_value True value ['.043(3)', '.040(3)', '.064(4)', '.023(4)', '.035(5)', '.035(5)', '.045(6)', '.035(5)', '.044(6)', '.031(5)'] 249s Function passed variables 0.029 -0.008 0.017 0.033 -0.007 0.043 249s Function passed variables 0.029 -0.008 0.015 0.031 -0.01 0.04 249s Function passed variables 0.033 -0.003 0.018 0.033 -0.007 0.064 249s Function passed variables 0.028 0.0 0.005 0.036 -0.004 0.023 249s Function passed variables 0.027 0.003 0.003 0.032 -0.007 0.035 249s Function passed variables 0.044 0.011 0.003 0.041 -0.01 0.035 249s Function passed variables 0.057 0.014 -0.006 0.034 -0.01 0.045 249s Function passed variables 0.057 0.011 -0.002 0.042 -0.01 0.035 249s Function passed variables 0.044 0.003 -0.002 0.026 -0.005 0.044 249s Function passed variables 0.029 0.005 0.006 0.028 -0.002 0.031 249s Adding _atom_site_aniso.matrix_u, found pre-existing names: ['_atom_site_aniso.u_33', '_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_23', '_atom_site_aniso.u_22', '_atom_site_aniso.u_13', '_atom_site_aniso.u_12'] 249s _atom_site_aniso.u_33: is_value False provide_value False value ['.043(3)', '.040(3)', '.064(4)', '.023(4)', '.035(5)', '.035(5)', '.045(6)', '.035(5)', '.044(6)', '.031(5)'] 249s _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 249s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.dispersion'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site.type_symbol'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23', '_atom_site_aniso.matrix_u'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table']} 249s Set _atom_site_aniso.matrix_u to derived value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 249s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij'] 249s Aliases for _cell.convert_uij_to_betaij: [] 249s Executing function for _cell.convert_uij_to_betaij: 249s Multiply 1.4142 and 3.141592653589793 249s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_a'] 249s Aliases for _cell.reciprocal_length_a: [('_cell.reciprocal_length_a', ['_cell_reciprocal_length_a', '_cell.reciprocal_length_a'])] 249s Executing function for _cell.reciprocal_length_a: 250s _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] 250s Set _cell.reciprocal_length_a to derived value np.float64(0.08681441838501497) 250s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_b'] 250s Aliases for _cell.reciprocal_length_b: [('_cell.reciprocal_length_b', ['_cell_reciprocal_length_b', '_cell.reciprocal_length_b'])] 250s Executing function for _cell.reciprocal_length_b: 250s _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] 250s Set _cell.reciprocal_length_b to derived value np.float64(0.08920574309994762) 250s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_c'] 250s Aliases for _cell.reciprocal_length_c: [('_cell.reciprocal_length_c', ['_cell_reciprocal_length_c', '_cell.reciprocal_length_c'])] 250s Executing function for _cell.reciprocal_length_c: 250s _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] 250s Set _cell.reciprocal_length_c to derived value np.float64(0.20327278451125458) 250s Multiply 4.4428403307066855 and matrix([[0.08681442, 0. , 0. ], 250s [0. , 0.08920574, 0. ], 250s [0. , 0. , 0.20327278]]) 250s Set _cell.convert_uij_to_betaij to derived value matrix([[0.3857026 , 0. , 0. ], 250s [0. , 0.39632687, 0. ], 250s [0. , 0. , 0.90310853]]) 250s Multiply matrix([[0.3857026 , 0. , 0. ], 250s [0. , 0.39632687, 0. ], 250s [0. , 0. , 0.90310853]]) and [[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]] 250s Multiply matrix([[ 0.01118538, -0.00308562, 0.00655694], 250s [-0.00317061, 0.01307879, -0.00277429], 250s [ 0.01535284, -0.00632176, 0.03883367]]) and matrix([[0.3857026 , 0. , 0. ], 250s [0. , 0.39632687, 0. ], 250s [0. , 0. , 0.90310853]]) 250s Function passed variables 'o2' 'uiso' 0.033 None 250s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uiso_to_uij'] 250s Aliases for _cell.convert_uiso_to_uij: [] 250s Executing function for _cell.convert_uiso_to_uij: 250s _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 250s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uiso_to_uij', '_cell.reciprocal_angle_beta'] 250s Aliases for _cell.reciprocal_angle_beta: [('_cell.reciprocal_angle_beta', ['_cell_reciprocal_angle_beta', '_cell.reciprocal_angle_beta'])] 250s Executing function for _cell.reciprocal_angle_beta: 250s _cell.angle_alpha: is_value False provide_value True value '90.00000' 250s _cell.angle_gamma: is_value False provide_value True value '90.00000' 250s Multiply 6.123233995736766e-17 and 6.123233995736766e-17 250s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 250s _cell.angle_alpha: is_value False provide_value True value '90.00000' 250s _cell.angle_gamma: is_value False provide_value True value '90.00000' 250s Multiply 1.0 and 1.0 250s Set _cell.reciprocal_angle_beta to derived value 89.16690000000001 250s _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 250s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uiso_to_uij', '_cell.reciprocal_angle_alpha'] 250s Aliases for _cell.reciprocal_angle_alpha: [('_cell.reciprocal_angle_alpha', ['_cell_reciprocal_angle_alpha', '_cell.reciprocal_angle_alpha'])] 250s Executing function for _cell.reciprocal_angle_alpha: 250s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 250s _cell.angle_gamma: is_value False provide_value True value '90.00000' 250s Multiply -0.014539825647274367 and 6.123233995736766e-17 250s _cell.angle_alpha: is_value False provide_value True value '90.00000' 250s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 250s _cell.angle_gamma: is_value False provide_value True value '90.00000' 250s Multiply 0.9998942911478927 and 1.0 250s Set _cell.reciprocal_angle_alpha to derived value 90.00000000000001 250s _cell.reciprocal_angle_beta: is_value True provide_value True value 89.16690000000001 250s _cell.reciprocal_angle_alpha: is_value True provide_value True value 90.00000000000001 250s Set _cell.convert_uiso_to_uij to derived value [[1.0, -1.6081226496766364e-16, 0.014539825647274044], [-1.6081226496766364e-16, 1.0, -1.6081226496766364e-16], [0.014539825647274044, -1.6081226496766364e-16, 1.0]] 250s Multiply 0.033 and [[1.0, -1.6081226496766364e-16, 0.014539825647274044], [-1.6081226496766364e-16, 1.0, -1.6081226496766364e-16], [0.014539825647274044, -1.6081226496766364e-16, 1.0]] 250s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.9031085251616511]] 250s Multiply array([[0.3857026 , 0. , 0. ], 250s [0. , 0.39632687, 0. ], 250s [0. , 0. , 0.90310853]]) and matrix([[ 3.30000000e-02, -5.30680474e-18, 4.79814246e-04], 250s [-5.30680474e-18, 3.30000000e-02, -5.30680474e-18], 250s [ 4.79814246e-04, -5.30680474e-18, 3.30000000e-02]]) 250s Multiply matrix([[ 1.27281858e-02, -2.04684838e-18, 1.85065602e-04], 250s [-2.10322933e-18, 1.30787868e-02, -2.10322933e-18], 250s [ 4.33324336e-04, -4.79262061e-18, 2.98025813e-02]]) and array([[0.3857026 , 0. , 0. ], 250s [0. , 0.39632687, 0. ], 250s [0. , 0. , 0.90310853]]) 250s Function passed variables 'o3' 'uani' 0.043 None 250s names in cat = {'_atom_site_aniso.U_23', '_atom_site_aniso.B_23', '_atom_site_aniso.U_11', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.label', '_atom_site_aniso.matrix_B', '_atom_site_aniso.ratio', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_22', '_atom_site_aniso.B_11', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_12', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_33', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site_aniso.B_12', '_atom_site_aniso.B_33', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_12_su'} 250s names in cat -> ['_atom_site_aniso.U_23', '_atom_site_aniso.U_11', '_atom_site_aniso.label', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_12', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13'] 250s _atom_site_aniso.U_23: is_value False provide_value True value ['-.007(2)', '-.010(2)', '-.007(3)', '-.004(3)', '-.007(3)', '-.010(4)', '-.010(4)', '-.010(4)', '-.005(4)', '-.002(3)'] 250s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 250s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 250s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 250s _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 250s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.9031085251616511]] 250s Multiply array([[0.3857026 , 0. , 0. ], 250s [0. , 0.39632687, 0. ], 250s [0. , 0. , 0.90310853]]) and array([[ 0.033, -0.003, 0.018], 250s [-0.003, 0.033, -0.007], 250s [ 0.018, -0.007, 0.064]]) 250s Multiply matrix([[ 0.01272819, -0.00115711, 0.00694265], 250s [-0.00118898, 0.01307879, -0.00277429], 250s [ 0.01625595, -0.00632176, 0.05779895]]) and array([[0.3857026 , 0. , 0. ], 250s [0. , 0.39632687, 0. ], 250s [0. , 0. , 0.90310853]]) 250s Function passed variables 'c1' 'uani' 0.029 None 250s names in cat = {'_atom_site_aniso.U_23', '_atom_site_aniso.B_23', '_atom_site_aniso.U_11', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.label', '_atom_site_aniso.matrix_B', '_atom_site_aniso.ratio', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_22', '_atom_site_aniso.B_11', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_12', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_33', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site_aniso.B_12', '_atom_site_aniso.B_33', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_12_su'} 250s names in cat -> ['_atom_site_aniso.U_23', '_atom_site_aniso.U_11', '_atom_site_aniso.label', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_12', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13'] 250s _atom_site_aniso.U_23: is_value False provide_value True value ['-.007(2)', '-.010(2)', '-.007(3)', '-.004(3)', '-.007(3)', '-.010(4)', '-.010(4)', '-.010(4)', '-.005(4)', '-.002(3)'] 250s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 250s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 250s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 250s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 250s _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 250s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.9031085251616511]] 250s Multiply array([[0.3857026 , 0. , 0. ], 250s [0. , 0.39632687, 0. ], 250s [0. , 0. , 0.90310853]]) and array([[ 0.028, 0. , 0.005], 250s [ 0. , 0.036, -0.004], 250s [ 0.005, -0.004, 0.023]]) 250s Multiply matrix([[ 0.01079967, 0. , 0.00192851], 250s [ 0. , 0.01426777, -0.00158531], 250s [ 0.00451554, -0.00361243, 0.0207715 ]]) and array([[0.3857026 , 0. , 0. ], 250s [0. , 0.39632687, 0. ], 250s [0. , 0. , 0.90310853]]) 250s Function passed variables 'c2' 'uani' 0.031 None 250s names in cat = {'_atom_site_aniso.U_23', '_atom_site_aniso.B_23', '_atom_site_aniso.U_11', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.label', '_atom_site_aniso.matrix_B', '_atom_site_aniso.ratio', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_22', '_atom_site_aniso.B_11', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_12', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_33', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site_aniso.B_12', '_atom_site_aniso.B_33', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_12_su'} 250s names in cat -> ['_atom_site_aniso.U_23', '_atom_site_aniso.U_11', '_atom_site_aniso.label', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_12', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13'] 250s _atom_site_aniso.U_23: is_value False provide_value True value ['-.007(2)', '-.010(2)', '-.007(3)', '-.004(3)', '-.007(3)', '-.010(4)', '-.010(4)', '-.010(4)', '-.005(4)', '-.002(3)'] 250s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 250s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 250s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 250s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 250s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 250s _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 250s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.9031085251616511]] 250s Multiply array([[0.3857026 , 0. , 0. ], 250s [0. , 0.39632687, 0. ], 250s [0. , 0. , 0.90310853]]) and array([[ 0.027, 0.003, 0.003], 250s [ 0.003, 0.032, -0.007], 250s [ 0.003, -0.007, 0.035]]) 250s Multiply matrix([[ 0.01041397, 0.00115711, 0.00115711], 250s [ 0.00118898, 0.01268246, -0.00277429], 250s [ 0.00270933, -0.00632176, 0.0316088 ]]) and array([[0.3857026 , 0. , 0. ], 250s [0. , 0.39632687, 0. ], 250s [0. , 0. , 0.90310853]]) 250s Function passed variables 'c3' 'uani' 0.04 None 250s names in cat = {'_atom_site_aniso.U_23', '_atom_site_aniso.B_23', '_atom_site_aniso.U_11', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.label', '_atom_site_aniso.matrix_B', '_atom_site_aniso.ratio', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_22', '_atom_site_aniso.B_11', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_12', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_33', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site_aniso.B_12', '_atom_site_aniso.B_33', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_12_su'} 250s names in cat -> ['_atom_site_aniso.U_23', '_atom_site_aniso.U_11', '_atom_site_aniso.label', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_12', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13'] 250s _atom_site_aniso.U_23: is_value False provide_value True value ['-.007(2)', '-.010(2)', '-.007(3)', '-.004(3)', '-.007(3)', '-.010(4)', '-.010(4)', '-.010(4)', '-.005(4)', '-.002(3)'] 250s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 250s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 250s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 250s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 250s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 250s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 250s _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 250s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.9031085251616511]] 250s Multiply array([[0.3857026 , 0. , 0. ], 250s [0. , 0.39632687, 0. ], 250s [0. , 0. , 0.90310853]]) and array([[ 0.044, 0.011, 0.003], 250s [ 0.011, 0.041, -0.01 ], 250s [ 0.003, -0.01 , 0.035]]) 250s Multiply matrix([[ 0.01697091, 0.00424273, 0.00115711], 250s [ 0.0043596 , 0.0162494 , -0.00396327], 250s [ 0.00270933, -0.00903109, 0.0316088 ]]) and array([[0.3857026 , 0. , 0. ], 250s [0. , 0.39632687, 0. ], 250s [0. , 0. , 0.90310853]]) 250s Function passed variables 'c4' 'uani' 0.045 None 250s names in cat = {'_atom_site_aniso.U_23', '_atom_site_aniso.B_23', '_atom_site_aniso.U_11', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.label', '_atom_site_aniso.matrix_B', '_atom_site_aniso.ratio', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_22', '_atom_site_aniso.B_11', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_12', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_33', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site_aniso.B_12', '_atom_site_aniso.B_33', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_12_su'} 250s names in cat -> ['_atom_site_aniso.U_23', '_atom_site_aniso.U_11', '_atom_site_aniso.label', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_12', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13'] 250s _atom_site_aniso.U_23: is_value False provide_value True value ['-.007(2)', '-.010(2)', '-.007(3)', '-.004(3)', '-.007(3)', '-.010(4)', '-.010(4)', '-.010(4)', '-.005(4)', '-.002(3)'] 250s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 250s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 250s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 250s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 250s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 250s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 250s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 250s _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 250s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.9031085251616511]] 250s Multiply array([[0.3857026 , 0. , 0. ], 250s [0. , 0.39632687, 0. ], 250s [0. , 0. , 0.90310853]]) and array([[ 0.057, 0.014, -0.006], 250s [ 0.014, 0.034, -0.01 ], 250s [-0.006, -0.01 , 0.045]]) 250s Multiply matrix([[ 0.02198505, 0.00539984, -0.00231422], 250s [ 0.00554858, 0.01347511, -0.00396327], 250s [-0.00541865, -0.00903109, 0.04063988]]) and array([[0.3857026 , 0. , 0. ], 250s [0. , 0.39632687, 0. ], 250s [0. , 0. , 0.90310853]]) 250s Function passed variables 'c5' 'uani' 0.045 None 250s names in cat = {'_atom_site_aniso.U_23', '_atom_site_aniso.B_23', '_atom_site_aniso.U_11', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.label', '_atom_site_aniso.matrix_B', '_atom_site_aniso.ratio', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_22', '_atom_site_aniso.B_11', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_12', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_33', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site_aniso.B_12', '_atom_site_aniso.B_33', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_12_su'} 250s names in cat -> ['_atom_site_aniso.U_23', '_atom_site_aniso.U_11', '_atom_site_aniso.label', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_12', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13'] 250s _atom_site_aniso.U_23: is_value False provide_value True value ['-.007(2)', '-.010(2)', '-.007(3)', '-.004(3)', '-.007(3)', '-.010(4)', '-.010(4)', '-.010(4)', '-.005(4)', '-.002(3)'] 250s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 250s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 250s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 250s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 250s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 250s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 250s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 250s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 250s _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 250s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.9031085251616511]] 250s Multiply array([[0.3857026 , 0. , 0. ], 250s [0. , 0.39632687, 0. ], 250s [0. , 0. , 0.90310853]]) and array([[ 0.057, 0.011, -0.002], 250s [ 0.011, 0.042, -0.01 ], 250s [-0.002, -0.01 , 0.035]]) 250s Multiply matrix([[ 0.02198505, 0.00424273, -0.00077141], 250s [ 0.0043596 , 0.01664573, -0.00396327], 250s [-0.00180622, -0.00903109, 0.0316088 ]]) and array([[0.3857026 , 0. , 0. ], 250s [0. , 0.39632687, 0. ], 250s [0. , 0. , 0.90310853]]) 250s Function passed variables 'c6' 'uani' 0.038 None 250s names in cat = {'_atom_site_aniso.U_23', '_atom_site_aniso.B_23', '_atom_site_aniso.U_11', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.label', '_atom_site_aniso.matrix_B', '_atom_site_aniso.ratio', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_22', '_atom_site_aniso.B_11', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_12', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_33', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site_aniso.B_12', '_atom_site_aniso.B_33', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_12_su'} 250s names in cat -> ['_atom_site_aniso.U_23', '_atom_site_aniso.U_11', '_atom_site_aniso.label', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_12', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13'] 250s _atom_site_aniso.U_23: is_value False provide_value True value ['-.007(2)', '-.010(2)', '-.007(3)', '-.004(3)', '-.007(3)', '-.010(4)', '-.010(4)', '-.010(4)', '-.005(4)', '-.002(3)'] 250s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 250s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 250s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 250s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 250s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 250s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 250s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 250s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 250s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 250s _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 250s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.9031085251616511]] 250s Multiply array([[0.3857026 , 0. , 0. ], 250s [0. , 0.39632687, 0. ], 250s [0. , 0. , 0.90310853]]) and array([[ 0.044, 0.003, -0.002], 250s [ 0.003, 0.026, -0.005], 250s [-0.002, -0.005, 0.044]]) 250s Multiply matrix([[ 0.01697091, 0.00115711, -0.00077141], 250s [ 0.00118898, 0.0103045 , -0.00198163], 250s [-0.00180622, -0.00451554, 0.03973678]]) and array([[0.3857026 , 0. , 0. ], 250s [0. , 0.39632687, 0. ], 250s [0. , 0. , 0.90310853]]) 250s Function passed variables 'c7' 'uani' 0.029 None 250s names in cat = {'_atom_site_aniso.U_23', '_atom_site_aniso.B_23', '_atom_site_aniso.U_11', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.label', '_atom_site_aniso.matrix_B', '_atom_site_aniso.ratio', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_13', '_atom_site_aniso.B_22', '_atom_site_aniso.B_11', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_12', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_33', '_atom_site_aniso.B_13_su', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site_aniso.B_12', '_atom_site_aniso.B_33', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_12_su'} 250s names in cat -> ['_atom_site_aniso.U_23', '_atom_site_aniso.U_11', '_atom_site_aniso.label', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_12', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13'] 250s _atom_site_aniso.U_23: is_value False provide_value True value ['-.007(2)', '-.010(2)', '-.007(3)', '-.004(3)', '-.007(3)', '-.010(4)', '-.010(4)', '-.010(4)', '-.005(4)', '-.002(3)'] 250s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 250s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 250s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 250s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 250s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 250s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 250s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 250s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 250s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 250s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 250s _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 250s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.9031085251616511]] 250s Multiply array([[0.3857026 , 0. , 0. ], 250s [0. , 0.39632687, 0. ], 250s [0. , 0. , 0.90310853]]) and array([[ 0.029, 0.005, 0.006], 250s [ 0.005, 0.028, -0.002], 250s [ 0.006, -0.002, 0.031]]) 250s Multiply matrix([[ 0.01118538, 0.00192851, 0.00231422], 250s [ 0.00198163, 0.01109715, -0.00079265], 250s [ 0.00541865, -0.00180622, 0.02799636]]) and array([[0.3857026 , 0. , 0. ], 250s [0. , 0.39632687, 0. ], 250s [0. , 0. , 0.90310853]]) 250s Adding _atom_site.tensor_beta, found pre-existing names: ['_atom_site.occupancy', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_z', '_atom_site.fract_y', '_atom_site.type_symbol', '_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_xyz', '_atom_site.adp_type', '_atom_site.u_iso_or_equiv'] 250s _atom_site.occupancy: is_value False provide_value False value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 250s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 250s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.dispersion'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site.type_symbol', '_atom_site.tensor_beta'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23', '_atom_site_aniso.matrix_u'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table']} 250s Set _atom_site.tensor_beta to derived value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 250s Multiply array([ 0., 0., -3.]) and [[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]] 250s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_space_group_symop.rt'] 250s Aliases for _space_group_symop.rt: [] 250s Executing function for _space_group_symop.rt: 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Function passed variables array([[1., 0., 0.], 250s [0., 1., 0.], 250s [0., 0., 1.]]) 250s Function passed variables array([[-1., 0., 0.], 250s [ 0., 1., 0.], 250s [ 0., 0., -1.]]) 250s Function passed variables array([[-1., 0., 0.], 250s [ 0., -1., 0.], 250s [ 0., 0., -1.]]) 250s Function passed variables array([[ 1., 0., 0.], 250s [ 0., -1., 0.], 250s [ 0., 0., 1.]]) 250s Adding _space_group_symop.rt, found pre-existing names: ['_space_group_symop.r', '_space_group_symop.seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.t'] 250s _space_group_symop.r: is_value False provide_value False value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t', '_space_group_symop.rt'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.dispersion'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site.type_symbol', '_atom_site.tensor_beta'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23', '_atom_site_aniso.matrix_u'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table']} 250s Set _space_group_symop.rt to derived value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply array([-0.0177649 , 0.00751645, -0.10521305]) and [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] 250s Multiply array([-0.0177649 , 0.00751645, -0.10521305]) and array([0, 0, 3]) 250s Multiply np.complex128(16.288222420822137+0.128j) and 0.7293225873621942 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 250s Multiply array([[1., 0., 0.], 250s [0., 1., 0.], 250s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 250s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 250s Multiply array([0, 0, 3]) and array([0.5505, 0.6374, 0.1605]) 250s Multiply 6.283185307179586 and 0.48150000000000004 250s Multiply np.complex128(11.879368519484904+0.09335329118236087j) and (-0.9932518590423394+0.11597734480896137j) 250s Multiply -1 and array([0, 0, 3]) 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 250s [ 0., 1., 0.], 250s [ 0., 0., -1.]]) 250s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 250s Multiply array([0., 0., 3.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 250s [-0.00122291, 0.00518347, -0.00250548], 250s [ 0.00592163, -0.00250548, 0.03507102]]) 250s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply array([ 0.0177649 , -0.00751645, 0.10521305]) and array([[-1., 0., 0.], 250s [ 0., 1., 0.], 250s [ 0., 0., -1.]]) 250s Multiply array([-0.0177649 , -0.00751645, -0.10521305]) and array([0, 0, 3]) 250s Multiply np.complex128(16.288222420822137+0.128j) and 0.7293225873621942 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 250s Multiply array([[-1., 0., 0.], 250s [ 0., 1., 0.], 250s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 250s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 250s Multiply array([0, 0, 3]) and array([-0.0505, 1.1374, -0.1605]) 250s Multiply 6.283185307179586 and -0.48150000000000004 250s Multiply np.complex128(11.879368519484904+0.09335329118236087j) and (-0.9932518590423394-0.11597734480896137j) 250s Multiply -1 and array([0, 0, 3]) 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 250s [ 0., -1., 0.], 250s [ 0., 0., -1.]]) 250s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 250s Multiply array([0., 0., 3.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 250s [-0.00122291, 0.00518347, -0.00250548], 250s [ 0.00592163, -0.00250548, 0.03507102]]) 250s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply array([ 0.0177649 , -0.00751645, 0.10521305]) and array([[-1., 0., 0.], 250s [ 0., -1., 0.], 250s [ 0., 0., -1.]]) 250s Multiply array([-0.0177649 , 0.00751645, -0.10521305]) and array([0, 0, 3]) 250s Multiply np.complex128(16.288222420822137+0.128j) and 0.7293225873621942 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 250s Multiply array([[-1., 0., 0.], 250s [ 0., -1., 0.], 250s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 250s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 250s Multiply array([0, 0, 3]) and array([-0.5505, -0.6374, -0.1605]) 250s Multiply 6.283185307179586 and -0.48150000000000004 250s Multiply np.complex128(11.879368519484904+0.09335329118236087j) and (-0.9932518590423394-0.11597734480896137j) 250s Multiply -1 and array([0, 0, 3]) 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 250s [ 0., -1., 0.], 250s [ 0., 0., 1.]]) 250s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 250s Multiply array([ 0., 0., -3.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 250s [-0.00122291, 0.00518347, -0.00250548], 250s [ 0.00592163, -0.00250548, 0.03507102]]) 250s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply array([-0.0177649 , 0.00751645, -0.10521305]) and array([[ 1., 0., 0.], 250s [ 0., -1., 0.], 250s [ 0., 0., 1.]]) 250s Multiply array([-0.0177649 , -0.00751645, -0.10521305]) and array([0, 0, 3]) 250s Multiply np.complex128(16.288222420822137+0.128j) and 0.7293225873621942 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 250s Multiply array([[ 1., 0., 0.], 250s [ 0., -1., 0.], 250s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 250s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 250s Multiply array([0, 0, 3]) and array([ 1.0505, -0.1374, 0.1605]) 250s Multiply 6.283185307179586 and 0.48150000000000004 250s Multiply np.complex128(11.879368519484904+0.09335329118236087j) and (-0.9932518590423394+0.11597734480896137j) 250s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 250s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 250s Multiply 4.0 and 1.0 250s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 250s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 250s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 250s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 250s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 250s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 250s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 250s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 250s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 250s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 250s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 250s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 250s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 250s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 250s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 250s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 250s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 250s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089, [0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], (0.047+0.032j)] 250s Multiply 4.0 and np.complex128(4.072055605205534+0.032j) 250s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 250s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 250s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 250s Multiply -1 and array([0, 0, 3]) 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 250s [0., 1., 0.], 250s [0., 0., 1.]]) 250s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 250s Multiply array([ 0., 0., -3.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 250s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 250s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 250s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply array([-5.01402969e-04, 5.69833302e-18, -8.07448958e-02]) and array([[1., 0., 0.], 250s [0., 1., 0.], 250s [0., 0., 1.]]) 250s Multiply array([-5.01402969e-04, 5.69833302e-18, -8.07448958e-02]) and array([0, 0, 3]) 250s Multiply np.complex128(16.288222420822137+0.128j) and 0.7848719563443401 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 250s Multiply array([[1., 0., 0.], 250s [0., 1., 0.], 250s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 250s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 250s Multiply array([0, 0, 3]) and array([0.4009, 0.5162, 0.229 ]) 250s Multiply 6.283185307179586 and 0.687 250s Multiply np.complex128(12.784168996802414+0.10046361041207554j) and (-0.3855839922773961-0.922672739870115j) 250s Multiply -1 and array([0, 0, 3]) 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 250s [ 0., 1., 0.], 250s [ 0., 0., -1.]]) 250s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 250s Multiply array([0., 0., 3.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 250s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 250s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 250s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply array([ 5.01402969e-04, -5.69833302e-18, 8.07448958e-02]) and array([[-1., 0., 0.], 250s [ 0., 1., 0.], 250s [ 0., 0., -1.]]) 250s Multiply array([-5.01402969e-04, -5.69833302e-18, -8.07448958e-02]) and array([0, 0, 3]) 250s Multiply np.complex128(16.288222420822137+0.128j) and 0.7848719563443401 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 250s Multiply array([[-1., 0., 0.], 250s [ 0., 1., 0.], 250s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 250s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 250s Multiply array([0, 0, 3]) and array([ 0.0991, 1.0162, -0.229 ]) 250s Multiply 6.283185307179586 and -0.687 250s Multiply np.complex128(12.784168996802414+0.10046361041207554j) and (-0.3855839922773961+0.922672739870115j) 250s Multiply -1 and array([0, 0, 3]) 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 250s [ 0., -1., 0.], 250s [ 0., 0., -1.]]) 250s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 250s Multiply array([0., 0., 3.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 250s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 250s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 250s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply array([ 5.01402969e-04, -5.69833302e-18, 8.07448958e-02]) and array([[-1., 0., 0.], 250s [ 0., -1., 0.], 250s [ 0., 0., -1.]]) 250s Multiply array([-5.01402969e-04, 5.69833302e-18, -8.07448958e-02]) and array([0, 0, 3]) 250s Multiply np.complex128(16.288222420822137+0.128j) and 0.7848719563443401 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 250s Multiply array([[-1., 0., 0.], 250s [ 0., -1., 0.], 250s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 250s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 250s Multiply array([0, 0, 3]) and array([-0.4009, -0.5162, -0.229 ]) 250s Multiply 6.283185307179586 and -0.687 250s Multiply np.complex128(12.784168996802414+0.10046361041207554j) and (-0.3855839922773961+0.922672739870115j) 250s Multiply -1 and array([0, 0, 3]) 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 250s [ 0., -1., 0.], 250s [ 0., 0., 1.]]) 250s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 250s Multiply array([ 0., 0., -3.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 250s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 250s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 250s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply array([-5.01402969e-04, 5.69833302e-18, -8.07448958e-02]) and array([[ 1., 0., 0.], 250s [ 0., -1., 0.], 250s [ 0., 0., 1.]]) 250s Multiply array([-5.01402969e-04, -5.69833302e-18, -8.07448958e-02]) and array([0, 0, 3]) 250s Multiply np.complex128(16.288222420822137+0.128j) and 0.7848719563443401 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 250s Multiply array([[ 1., 0., 0.], 250s [ 0., -1., 0.], 250s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 250s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 250s Multiply array([0, 0, 3]) and array([ 0.9009, -0.0162, 0.229 ]) 250s Multiply 6.283185307179586 and 0.687 250s Multiply np.complex128(12.784168996802414+0.10046361041207554j) and (-0.3855839922773961-0.922672739870115j) 250s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 250s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 250s Multiply 4.0 and 1.0 250s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 250s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 250s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 250s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 250s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 250s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 250s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 250s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 250s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 250s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 250s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 250s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 250s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 250s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 250s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 250s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 250s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 250s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089, [0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], (0.047+0.032j)] 250s Multiply 4.0 and np.complex128(4.072055605205534+0.032j) 250s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 250s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 250s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 250s Multiply -1 and array([0, 0, 3]) 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 250s [0., 1., 0.], 250s [0., 0., 1.]]) 250s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 250s Multiply array([ 0., 0., -3.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 250s [-0.00045859, 0.00518347, -0.00250548], 250s [ 0.00626996, -0.00250548, 0.05219872]]) 250s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply array([-0.01880989, 0.00751645, -0.15659616]) and array([[1., 0., 0.], 250s [0., 1., 0.], 250s [0., 0., 1.]]) 250s Multiply array([-0.01880989, 0.00751645, -0.15659616]) and array([0, 0, 3]) 250s Multiply np.complex128(16.288222420822137+0.128j) and 0.6251344797852849 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 250s Multiply array([[1., 0., 0.], 250s [0., 1., 0.], 250s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 250s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 250s Multiply array([0, 0, 3]) and array([0.2501, 0.5707, 0.6014]) 250s Multiply 6.283185307179586 and 1.8042000000000002 250s Multiply np.complex128(10.18232944966766+0.08001721341251647j) and (0.3340042782833513-0.9425715580731352j) 250s Multiply -1 and array([0, 0, 3]) 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 250s [ 0., 1., 0.], 250s [ 0., 0., -1.]]) 250s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 250s Multiply array([0., 0., 3.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 250s [-0.00045859, 0.00518347, -0.00250548], 250s [ 0.00626996, -0.00250548, 0.05219872]]) 250s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply array([ 0.01880989, -0.00751645, 0.15659616]) and array([[-1., 0., 0.], 250s [ 0., 1., 0.], 250s [ 0., 0., -1.]]) 250s Multiply array([-0.01880989, -0.00751645, -0.15659616]) and array([0, 0, 3]) 250s Multiply np.complex128(16.288222420822137+0.128j) and 0.6251344797852849 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 250s Multiply array([[-1., 0., 0.], 250s [ 0., 1., 0.], 250s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 250s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 250s Multiply array([0, 0, 3]) and array([ 0.2499, 1.0707, -0.6014]) 250s Multiply 6.283185307179586 and -1.8042000000000002 250s Multiply np.complex128(10.18232944966766+0.08001721341251647j) and (0.3340042782833513+0.9425715580731352j) 250s Multiply -1 and array([0, 0, 3]) 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 250s [ 0., -1., 0.], 250s [ 0., 0., -1.]]) 250s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 250s Multiply array([0., 0., 3.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 250s [-0.00045859, 0.00518347, -0.00250548], 250s [ 0.00626996, -0.00250548, 0.05219872]]) 250s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply array([ 0.01880989, -0.00751645, 0.15659616]) and array([[-1., 0., 0.], 250s [ 0., -1., 0.], 250s [ 0., 0., -1.]]) 250s Multiply array([-0.01880989, 0.00751645, -0.15659616]) and array([0, 0, 3]) 250s Multiply np.complex128(16.288222420822137+0.128j) and 0.6251344797852849 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 250s Multiply array([[-1., 0., 0.], 250s [ 0., -1., 0.], 250s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 250s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 250s Multiply array([0, 0, 3]) and array([-0.2501, -0.5707, -0.6014]) 250s Multiply 6.283185307179586 and -1.8042000000000002 250s Multiply np.complex128(10.18232944966766+0.08001721341251647j) and (0.3340042782833513+0.9425715580731352j) 250s Multiply -1 and array([0, 0, 3]) 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 250s [ 0., -1., 0.], 250s [ 0., 0., 1.]]) 250s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 250s Multiply array([ 0., 0., -3.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 250s [-0.00045859, 0.00518347, -0.00250548], 250s [ 0.00626996, -0.00250548, 0.05219872]]) 250s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply array([-0.01880989, 0.00751645, -0.15659616]) and array([[ 1., 0., 0.], 250s [ 0., -1., 0.], 250s [ 0., 0., 1.]]) 250s Multiply array([-0.01880989, -0.00751645, -0.15659616]) and array([0, 0, 3]) 250s Multiply np.complex128(16.288222420822137+0.128j) and 0.6251344797852849 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 250s Multiply array([[ 1., 0., 0.], 250s [ 0., -1., 0.], 250s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 250s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 250s Multiply array([0, 0, 3]) and array([ 0.7501, -0.0707, 0.6014]) 250s Multiply 6.283185307179586 and 1.8042000000000002 250s Multiply np.complex128(10.18232944966766+0.08001721341251647j) and (0.3340042782833513-0.9425715580731352j) 250s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 250s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 250s Multiply 4.0 and 1.0 250s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 250s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 250s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 250s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 250s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 250s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 250s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 250s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 250s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 250s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 250s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 250s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 250s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 250s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 250s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 250s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 250s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 250s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 250s Multiply 4.0 and np.complex128(2.474040613088555+0.009j) 250s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 250s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 250s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 250s Multiply -1 and array([0, 0, 3]) 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 250s [0., 1., 0.], 250s [0., 0., 1.]]) 250s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 250s Multiply array([ 0., 0., -3.]) and array([[ 0.00416546, 0. , 0.00174166], 250s [ 0. , 0.0056547 , -0.0014317 ], 250s [ 0.00174166, -0.0014317 , 0.01875892]]) 250s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply array([-0.00522497, 0.00429511, -0.05627675]) and array([[1., 0., 0.], 250s [0., 1., 0.], 250s [0., 0., 1.]]) 250s Multiply array([-0.00522497, 0.00429511, -0.05627675]) and array([0, 0, 3]) 250s Multiply np.complex128(9.89616245235422+0.036j) and 0.8446522821729963 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 250s Multiply array([[1., 0., 0.], 250s [0., 1., 0.], 250s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 250s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 250s Multiply array([0, 0, 3]) and array([0.417 , 0.693 , 0.4954]) 250s Multiply 6.283185307179586 and 1.4862 250s Multiply np.complex128(8.358816200135708+0.030407482158227864j) and (-0.9962432196681256+0.08659934910429137j) 250s Multiply -1 and array([0, 0, 3]) 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 250s [ 0., 1., 0.], 250s [ 0., 0., -1.]]) 250s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 250s Multiply array([0., 0., 3.]) and array([[ 0.00416546, 0. , 0.00174166], 250s [ 0. , 0.0056547 , -0.0014317 ], 250s [ 0.00174166, -0.0014317 , 0.01875892]]) 250s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply array([ 0.00522497, -0.00429511, 0.05627675]) and array([[-1., 0., 0.], 250s [ 0., 1., 0.], 250s [ 0., 0., -1.]]) 250s Multiply array([-0.00522497, -0.00429511, -0.05627675]) and array([0, 0, 3]) 250s Multiply np.complex128(9.89616245235422+0.036j) and 0.8446522821729963 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 250s Multiply array([[-1., 0., 0.], 250s [ 0., 1., 0.], 250s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 250s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 250s Multiply array([0, 0, 3]) and array([ 0.083 , 1.193 , -0.4954]) 250s Multiply 6.283185307179586 and -1.4862 250s Multiply np.complex128(8.358816200135708+0.030407482158227864j) and (-0.9962432196681256-0.08659934910429137j) 250s Multiply -1 and array([0, 0, 3]) 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 250s [ 0., -1., 0.], 250s [ 0., 0., -1.]]) 250s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 250s Multiply array([0., 0., 3.]) and array([[ 0.00416546, 0. , 0.00174166], 250s [ 0. , 0.0056547 , -0.0014317 ], 250s [ 0.00174166, -0.0014317 , 0.01875892]]) 250s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply array([ 0.00522497, -0.00429511, 0.05627675]) and array([[-1., 0., 0.], 250s [ 0., -1., 0.], 250s [ 0., 0., -1.]]) 250s Multiply array([-0.00522497, 0.00429511, -0.05627675]) and array([0, 0, 3]) 250s Multiply np.complex128(9.89616245235422+0.036j) and 0.8446522821729963 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 250s Multiply array([[-1., 0., 0.], 250s [ 0., -1., 0.], 250s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 250s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 250s Multiply array([0, 0, 3]) and array([-0.417 , -0.693 , -0.4954]) 250s Multiply 6.283185307179586 and -1.4862 250s Multiply np.complex128(8.358816200135708+0.030407482158227864j) and (-0.9962432196681256-0.08659934910429137j) 250s Multiply -1 and array([0, 0, 3]) 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 250s [ 0., -1., 0.], 250s [ 0., 0., 1.]]) 250s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 250s Multiply array([ 0., 0., -3.]) and array([[ 0.00416546, 0. , 0.00174166], 250s [ 0. , 0.0056547 , -0.0014317 ], 250s [ 0.00174166, -0.0014317 , 0.01875892]]) 250s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply array([-0.00522497, 0.00429511, -0.05627675]) and array([[ 1., 0., 0.], 250s [ 0., -1., 0.], 250s [ 0., 0., 1.]]) 250s Multiply array([-0.00522497, -0.00429511, -0.05627675]) and array([0, 0, 3]) 250s Multiply np.complex128(9.89616245235422+0.036j) and 0.8446522821729963 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 250s Multiply array([[ 1., 0., 0.], 250s [ 0., -1., 0.], 250s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 250s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 250s Multiply array([0, 0, 3]) and array([ 0.917 , -0.193 , 0.4954]) 250s Multiply 6.283185307179586 and 1.4862 250s Multiply np.complex128(8.358816200135708+0.030407482158227864j) and (-0.9962432196681256+0.08659934910429137j) 250s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 250s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 250s Multiply 4.0 and 1.0 250s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 250s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 250s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 250s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 250s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 250s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 250s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 250s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 250s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 250s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 250s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 250s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 250s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 250s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 250s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 250s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 250s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 250s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 250s Multiply 4.0 and np.complex128(2.474040613088555+0.009j) 250s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 250s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 250s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 250s Multiply -1 and array([0, 0, 3]) 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 250s [0., 1., 0.], 250s [0., 0., 1.]]) 250s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 250s Multiply array([ 0., 0., -3.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 250s [ 0.00045859, 0.0050264 , -0.00250548], 250s [ 0.00104499, -0.00250548, 0.02854618]]) 250s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply array([-0.00313498, 0.00751645, -0.08563853]) and array([[1., 0., 0.], 250s [0., 1., 0.], 250s [0., 0., 1.]]) 250s Multiply array([-0.00313498, 0.00751645, -0.08563853]) and array([0, 0, 3]) 250s Multiply np.complex128(9.89616245235422+0.036j) and 0.7734335061305292 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 250s Multiply array([[1., 0., 0.], 250s [0., 1., 0.], 250s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 250s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 250s Multiply array([0, 0, 3]) and array([0.3145, 0.6704, 0.6425]) 250s Multiply 6.283185307179586 and 1.9274999999999998 250s Multiply np.complex128(7.6540236227616205+0.02784360622069905j) and (0.8980275757606146-0.43993916985591724j) 250s Multiply -1 and array([0, 0, 3]) 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 250s [ 0., 1., 0.], 250s [ 0., 0., -1.]]) 250s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 250s Multiply array([0., 0., 3.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 250s [ 0.00045859, 0.0050264 , -0.00250548], 250s [ 0.00104499, -0.00250548, 0.02854618]]) 250s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply array([ 0.00313498, -0.00751645, 0.08563853]) and array([[-1., 0., 0.], 250s [ 0., 1., 0.], 250s [ 0., 0., -1.]]) 250s Multiply array([-0.00313498, -0.00751645, -0.08563853]) and array([0, 0, 3]) 250s Multiply np.complex128(9.89616245235422+0.036j) and 0.7734335061305292 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 250s Multiply array([[-1., 0., 0.], 250s [ 0., 1., 0.], 250s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 250s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 250s Multiply array([0, 0, 3]) and array([ 0.1855, 1.1704, -0.6425]) 250s Multiply 6.283185307179586 and -1.9274999999999998 250s Multiply np.complex128(7.6540236227616205+0.02784360622069905j) and (0.8980275757606146+0.43993916985591724j) 250s Multiply -1 and array([0, 0, 3]) 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 250s [ 0., -1., 0.], 250s [ 0., 0., -1.]]) 250s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 250s Multiply array([0., 0., 3.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 250s [ 0.00045859, 0.0050264 , -0.00250548], 250s [ 0.00104499, -0.00250548, 0.02854618]]) 250s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply array([ 0.00313498, -0.00751645, 0.08563853]) and array([[-1., 0., 0.], 250s [ 0., -1., 0.], 250s [ 0., 0., -1.]]) 250s Multiply array([-0.00313498, 0.00751645, -0.08563853]) and array([0, 0, 3]) 250s Multiply np.complex128(9.89616245235422+0.036j) and 0.7734335061305292 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 250s Multiply array([[-1., 0., 0.], 250s [ 0., -1., 0.], 250s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 250s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 250s Multiply array([0, 0, 3]) and array([-0.3145, -0.6704, -0.6425]) 250s Multiply 6.283185307179586 and -1.9274999999999998 250s Multiply np.complex128(7.6540236227616205+0.02784360622069905j) and (0.8980275757606146+0.43993916985591724j) 250s Multiply -1 and array([0, 0, 3]) 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 250s [ 0., -1., 0.], 250s [ 0., 0., 1.]]) 250s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 250s Multiply array([ 0., 0., -3.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 250s [ 0.00045859, 0.0050264 , -0.00250548], 250s [ 0.00104499, -0.00250548, 0.02854618]]) 250s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply array([-0.00313498, 0.00751645, -0.08563853]) and array([[ 1., 0., 0.], 250s [ 0., -1., 0.], 250s [ 0., 0., 1.]]) 250s Multiply array([-0.00313498, -0.00751645, -0.08563853]) and array([0, 0, 3]) 250s Multiply np.complex128(9.89616245235422+0.036j) and 0.7734335061305292 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 250s Multiply array([[ 1., 0., 0.], 250s [ 0., -1., 0.], 250s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 250s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 250s Multiply array([0, 0, 3]) and array([ 0.8145, -0.1704, 0.6425]) 250s Multiply 6.283185307179586 and 1.9274999999999998 250s Multiply np.complex128(7.6540236227616205+0.02784360622069905j) and (0.8980275757606146-0.43993916985591724j) 250s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 250s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 250s Multiply 4.0 and 1.0 250s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 250s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 250s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 250s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 250s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 250s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 250s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 250s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 250s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 250s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 250s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 250s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 250s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 250s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 250s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 250s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 250s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 250s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 250s Multiply 4.0 and np.complex128(2.474040613088555+0.009j) 250s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 250s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 250s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 250s Multiply -1 and array([0, 0, 3]) 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 250s [0., 1., 0.], 250s [0., 0., 1.]]) 250s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 250s Multiply array([ 0., 0., -3.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 250s [ 0.00168151, 0.00644007, -0.00357926], 250s [ 0.00104499, -0.00357926, 0.02854618]]) 250s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply array([-0.00313498, 0.01073779, -0.08563853]) and array([[1., 0., 0.], 250s [0., 1., 0.], 250s [0., 0., 1.]]) 250s Multiply array([-0.00313498, 0.01073779, -0.08563853]) and array([0, 0, 3]) 250s Multiply np.complex128(9.89616245235422+0.036j) and 0.7734335061305292 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 250s Multiply array([[1., 0., 0.], 250s [0., 1., 0.], 250s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 250s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 250s Multiply array([0, 0, 3]) and array([0.2789, 0.7488, 0.8378]) 250s Multiply 6.283185307179586 and 2.5134 250s Multiply np.complex128(7.6540236227616205+0.02784360622069905j) and (-0.9964577209353439-0.0840952459318621j) 250s Multiply -1 and array([0, 0, 3]) 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 250s [ 0., 1., 0.], 250s [ 0., 0., -1.]]) 250s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 250s Multiply array([0., 0., 3.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 250s [ 0.00168151, 0.00644007, -0.00357926], 250s [ 0.00104499, -0.00357926, 0.02854618]]) 250s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply array([ 0.00313498, -0.01073779, 0.08563853]) and array([[-1., 0., 0.], 250s [ 0., 1., 0.], 250s [ 0., 0., -1.]]) 250s Multiply array([-0.00313498, -0.01073779, -0.08563853]) and array([0, 0, 3]) 250s Multiply np.complex128(9.89616245235422+0.036j) and 0.7734335061305292 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 250s Multiply array([[-1., 0., 0.], 250s [ 0., 1., 0.], 250s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 250s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 250s Multiply array([0, 0, 3]) and array([ 0.2211, 1.2488, -0.8378]) 250s Multiply 6.283185307179586 and -2.5134 250s Multiply np.complex128(7.6540236227616205+0.02784360622069905j) and (-0.9964577209353439+0.0840952459318621j) 250s Multiply -1 and array([0, 0, 3]) 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 250s [ 0., -1., 0.], 250s [ 0., 0., -1.]]) 250s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 250s Multiply array([0., 0., 3.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 250s [ 0.00168151, 0.00644007, -0.00357926], 250s [ 0.00104499, -0.00357926, 0.02854618]]) 250s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply array([ 0.00313498, -0.01073779, 0.08563853]) and array([[-1., 0., 0.], 250s [ 0., -1., 0.], 250s [ 0., 0., -1.]]) 250s Multiply array([-0.00313498, 0.01073779, -0.08563853]) and array([0, 0, 3]) 250s Multiply np.complex128(9.89616245235422+0.036j) and 0.7734335061305292 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 250s Multiply array([[-1., 0., 0.], 250s [ 0., -1., 0.], 250s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 250s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 250s Multiply array([0, 0, 3]) and array([-0.2789, -0.7488, -0.8378]) 250s Multiply 6.283185307179586 and -2.5134 250s Multiply np.complex128(7.6540236227616205+0.02784360622069905j) and (-0.9964577209353439+0.0840952459318621j) 250s Multiply -1 and array([0, 0, 3]) 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 250s [ 0., -1., 0.], 250s [ 0., 0., 1.]]) 250s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 250s Multiply array([ 0., 0., -3.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 250s [ 0.00168151, 0.00644007, -0.00357926], 250s [ 0.00104499, -0.00357926, 0.02854618]]) 250s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply array([-0.00313498, 0.01073779, -0.08563853]) and array([[ 1., 0., 0.], 250s [ 0., -1., 0.], 250s [ 0., 0., 1.]]) 250s Multiply array([-0.00313498, -0.01073779, -0.08563853]) and array([0, 0, 3]) 250s Multiply np.complex128(9.89616245235422+0.036j) and 0.7734335061305292 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 250s Multiply array([[ 1., 0., 0.], 250s [ 0., -1., 0.], 250s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 250s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 250s Multiply array([0, 0, 3]) and array([ 0.7789, -0.2488, 0.8378]) 250s Multiply 6.283185307179586 and 2.5134 250s Multiply np.complex128(7.6540236227616205+0.02784360622069905j) and (-0.9964577209353439-0.0840952459318621j) 250s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 250s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 250s Multiply 4.0 and 1.0 250s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 250s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 250s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 250s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 250s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 250s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 250s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 250s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 250s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 250s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 250s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 250s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 250s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 250s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 250s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 250s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 250s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 250s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 250s Multiply 4.0 and np.complex128(2.474040613088555+0.009j) 250s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 250s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 250s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 250s Multiply -1 and array([0, 0, 3]) 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 250s [0., 1., 0.], 250s [0., 0., 1.]]) 250s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 250s Multiply array([ 0., 0., -3.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 250s [ 0.0021401 , 0.00534055, -0.00357926], 250s [-0.00208999, -0.00357926, 0.03670223]]) 250s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply array([ 0.00626996, 0.01073779, -0.11010668]) and array([[1., 0., 0.], 250s [0., 1., 0.], 250s [0., 0., 1.]]) 250s Multiply array([ 0.00626996, 0.01073779, -0.11010668]) and array([0, 0, 3]) 250s Multiply np.complex128(9.89616245235422+0.036j) and 0.7186936942823524 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 250s Multiply array([[1., 0., 0.], 250s [0., 1., 0.], 250s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 250s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 250s Multiply array([0, 0, 3]) and array([0.3417, 0.8529, 0.8859]) 250s Multiply 6.283185307179586 and 2.6577 250s Multiply np.complex128(7.112309552100759+0.025872972994164686j) and (-0.5479720782770586-0.8364966236804073j) 250s Multiply -1 and array([0, 0, 3]) 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 250s [ 0., 1., 0.], 250s [ 0., 0., -1.]]) 250s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 250s Multiply array([0., 0., 3.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 250s [ 0.0021401 , 0.00534055, -0.00357926], 250s [-0.00208999, -0.00357926, 0.03670223]]) 250s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply array([-0.00626996, -0.01073779, 0.11010668]) and array([[-1., 0., 0.], 250s [ 0., 1., 0.], 250s [ 0., 0., -1.]]) 250s Multiply array([ 0.00626996, -0.01073779, -0.11010668]) and array([0, 0, 3]) 250s Multiply np.complex128(9.89616245235422+0.036j) and 0.7186936942823524 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 250s Multiply array([[-1., 0., 0.], 250s [ 0., 1., 0.], 250s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 250s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 250s Multiply array([0, 0, 3]) and array([ 0.1583, 1.3529, -0.8859]) 250s Multiply 6.283185307179586 and -2.6577 250s Multiply np.complex128(7.112309552100759+0.025872972994164686j) and (-0.5479720782770586+0.8364966236804073j) 250s Multiply -1 and array([0, 0, 3]) 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 250s [ 0., -1., 0.], 250s [ 0., 0., -1.]]) 250s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 250s Multiply array([0., 0., 3.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 250s [ 0.0021401 , 0.00534055, -0.00357926], 250s [-0.00208999, -0.00357926, 0.03670223]]) 250s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply array([-0.00626996, -0.01073779, 0.11010668]) and array([[-1., 0., 0.], 250s [ 0., -1., 0.], 250s [ 0., 0., -1.]]) 250s Multiply array([ 0.00626996, 0.01073779, -0.11010668]) and array([0, 0, 3]) 250s Multiply np.complex128(9.89616245235422+0.036j) and 0.7186936942823524 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 250s Multiply array([[-1., 0., 0.], 250s [ 0., -1., 0.], 250s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 250s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 250s Multiply array([0, 0, 3]) and array([-0.3417, -0.8529, -0.8859]) 250s Multiply 6.283185307179586 and -2.6577 250s Multiply np.complex128(7.112309552100759+0.025872972994164686j) and (-0.5479720782770586+0.8364966236804073j) 250s Multiply -1 and array([0, 0, 3]) 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 250s [ 0., -1., 0.], 250s [ 0., 0., 1.]]) 250s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 250s Multiply array([ 0., 0., -3.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 250s [ 0.0021401 , 0.00534055, -0.00357926], 250s [-0.00208999, -0.00357926, 0.03670223]]) 250s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply array([ 0.00626996, 0.01073779, -0.11010668]) and array([[ 1., 0., 0.], 250s [ 0., -1., 0.], 250s [ 0., 0., 1.]]) 250s Multiply array([ 0.00626996, -0.01073779, -0.11010668]) and array([0, 0, 3]) 250s Multiply np.complex128(9.89616245235422+0.036j) and 0.7186936942823524 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 250s Multiply array([[ 1., 0., 0.], 250s [ 0., -1., 0.], 250s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 250s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 250s Multiply array([0, 0, 3]) and array([ 0.8417, -0.3529, 0.8859]) 250s Multiply 6.283185307179586 and 2.6577 250s Multiply np.complex128(7.112309552100759+0.025872972994164686j) and (-0.5479720782770586-0.8364966236804073j) 250s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 250s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 250s Multiply 4.0 and 1.0 250s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 250s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 250s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 250s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 250s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 250s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 250s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 250s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 250s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 250s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 250s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 250s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 250s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 250s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 250s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 250s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 250s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 250s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 250s Multiply 4.0 and np.complex128(2.474040613088555+0.009j) 250s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 250s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 250s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 250s Multiply -1 and array([0, 0, 3]) 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 250s [0., 1., 0.], 250s [0., 0., 1.]]) 250s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 250s Multiply array([ 0., 0., -3.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 250s [ 0.00168151, 0.00659715, -0.00357926], 250s [-0.00069666, -0.00357926, 0.02854618]]) 250s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply array([ 0.00208999, 0.01073779, -0.08563853]) and array([[1., 0., 0.], 250s [0., 1., 0.], 250s [0., 0., 1.]]) 250s Multiply array([ 0.00208999, 0.01073779, -0.08563853]) and array([0, 0, 3]) 250s Multiply np.complex128(9.89616245235422+0.036j) and 0.7734335061305292 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 250s Multiply array([[1., 0., 0.], 250s [0., 1., 0.], 250s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 250s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 250s Multiply array([0, 0, 3]) and array([0.4445, 0.8778, 0.7425]) 250s Multiply 6.283185307179586 and 2.2275 250s Multiply np.complex128(7.6540236227616205+0.02784360622069905j) and (0.14090123193758328+0.9900236577165574j) 250s Multiply -1 and array([0, 0, 3]) 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 250s [ 0., 1., 0.], 250s [ 0., 0., -1.]]) 250s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 250s Multiply array([0., 0., 3.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 250s [ 0.00168151, 0.00659715, -0.00357926], 250s [-0.00069666, -0.00357926, 0.02854618]]) 250s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply array([-0.00208999, -0.01073779, 0.08563853]) and array([[-1., 0., 0.], 250s [ 0., 1., 0.], 250s [ 0., 0., -1.]]) 250s Multiply array([ 0.00208999, -0.01073779, -0.08563853]) and array([0, 0, 3]) 250s Multiply np.complex128(9.89616245235422+0.036j) and 0.7734335061305292 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 250s Multiply array([[-1., 0., 0.], 250s [ 0., 1., 0.], 250s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 250s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 250s Multiply array([0, 0, 3]) and array([ 0.0555, 1.3778, -0.7425]) 250s Multiply 6.283185307179586 and -2.2275 250s Multiply np.complex128(7.6540236227616205+0.02784360622069905j) and (0.14090123193758328-0.9900236577165574j) 250s Multiply -1 and array([0, 0, 3]) 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 250s [ 0., -1., 0.], 250s [ 0., 0., -1.]]) 250s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 250s Multiply array([0., 0., 3.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 250s [ 0.00168151, 0.00659715, -0.00357926], 250s [-0.00069666, -0.00357926, 0.02854618]]) 250s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply array([-0.00208999, -0.01073779, 0.08563853]) and array([[-1., 0., 0.], 250s [ 0., -1., 0.], 250s [ 0., 0., -1.]]) 250s Multiply array([ 0.00208999, 0.01073779, -0.08563853]) and array([0, 0, 3]) 250s Multiply np.complex128(9.89616245235422+0.036j) and 0.7734335061305292 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 250s Multiply array([[-1., 0., 0.], 250s [ 0., -1., 0.], 250s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 250s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 250s Multiply array([0, 0, 3]) and array([-0.4445, -0.8778, -0.7425]) 250s Multiply 6.283185307179586 and -2.2275 250s Multiply np.complex128(7.6540236227616205+0.02784360622069905j) and (0.14090123193758328-0.9900236577165574j) 250s Multiply -1 and array([0, 0, 3]) 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 250s [ 0., -1., 0.], 250s [ 0., 0., 1.]]) 250s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 250s Multiply array([ 0., 0., -3.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 250s [ 0.00168151, 0.00659715, -0.00357926], 250s [-0.00069666, -0.00357926, 0.02854618]]) 250s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply array([ 0.00208999, 0.01073779, -0.08563853]) and array([[ 1., 0., 0.], 250s [ 0., -1., 0.], 250s [ 0., 0., 1.]]) 250s Multiply array([ 0.00208999, -0.01073779, -0.08563853]) and array([0, 0, 3]) 250s Multiply np.complex128(9.89616245235422+0.036j) and 0.7734335061305292 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 250s Multiply array([[ 1., 0., 0.], 250s [ 0., -1., 0.], 250s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 250s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 250s Multiply array([0, 0, 3]) and array([ 0.9445, -0.3778, 0.7425]) 250s Multiply 6.283185307179586 and 2.2275 250s Multiply np.complex128(7.6540236227616205+0.02784360622069905j) and (0.14090123193758328+0.9900236577165574j) 250s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 250s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 250s Multiply 4.0 and 1.0 250s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 250s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 250s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 250s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 250s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 250s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 250s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 250s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 250s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 250s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 250s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 250s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 250s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 250s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 250s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 250s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 250s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 250s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 250s Multiply 4.0 and np.complex128(2.474040613088555+0.009j) 250s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 250s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 250s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 250s Multiply -1 and array([0, 0, 3]) 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 250s [0., 1., 0.], 250s [0., 0., 1.]]) 250s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 250s Multiply array([ 0., 0., -3.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 250s [ 0.00045859, 0.00408395, -0.00178963], 250s [-0.00069666, -0.00178963, 0.03588662]]) 250s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply array([ 0.00208999, 0.00536889, -0.10765986]) and array([[1., 0., 0.], 250s [0., 1., 0.], 250s [0., 0., 1.]]) 250s Multiply array([ 0.00208999, 0.00536889, -0.10765986]) and array([0, 0, 3]) 250s Multiply np.complex128(9.89616245235422+0.036j) and 0.7239886357083922 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 250s Multiply array([[1., 0., 0.], 250s [0., 1., 0.], 250s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 250s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 250s Multiply array([0, 0, 3]) and array([0.4797, 0.7975, 0.5487]) 250s Multiply 6.283185307179586 and 1.6461 250s Multiply np.complex128(7.164709152628549+0.026063590885502117j) and (-0.6074312988461219-0.7943722157667106j) 250s Multiply -1 and array([0, 0, 3]) 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 250s [ 0., 1., 0.], 250s [ 0., 0., -1.]]) 250s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 250s Multiply array([0., 0., 3.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 250s [ 0.00045859, 0.00408395, -0.00178963], 250s [-0.00069666, -0.00178963, 0.03588662]]) 250s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply array([-0.00208999, -0.00536889, 0.10765986]) and array([[-1., 0., 0.], 250s [ 0., 1., 0.], 250s [ 0., 0., -1.]]) 250s Multiply array([ 0.00208999, -0.00536889, -0.10765986]) and array([0, 0, 3]) 250s Multiply np.complex128(9.89616245235422+0.036j) and 0.7239886357083922 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 250s Multiply array([[-1., 0., 0.], 250s [ 0., 1., 0.], 250s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 250s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 250s Multiply array([0, 0, 3]) and array([ 0.0203, 1.2975, -0.5487]) 250s Multiply 6.283185307179586 and -1.6461 250s Multiply np.complex128(7.164709152628549+0.026063590885502117j) and (-0.6074312988461219+0.7943722157667106j) 250s Multiply -1 and array([0, 0, 3]) 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 250s [ 0., -1., 0.], 250s [ 0., 0., -1.]]) 250s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 250s Multiply array([0., 0., 3.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 250s [ 0.00045859, 0.00408395, -0.00178963], 250s [-0.00069666, -0.00178963, 0.03588662]]) 250s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply array([-0.00208999, -0.00536889, 0.10765986]) and array([[-1., 0., 0.], 250s [ 0., -1., 0.], 250s [ 0., 0., -1.]]) 250s Multiply array([ 0.00208999, 0.00536889, -0.10765986]) and array([0, 0, 3]) 250s Multiply np.complex128(9.89616245235422+0.036j) and 0.7239886357083922 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 250s Multiply array([[-1., 0., 0.], 250s [ 0., -1., 0.], 250s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 250s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 250s Multiply array([0, 0, 3]) and array([-0.4797, -0.7975, -0.5487]) 250s Multiply 6.283185307179586 and -1.6461 250s Multiply np.complex128(7.164709152628549+0.026063590885502117j) and (-0.6074312988461219+0.7943722157667106j) 250s Multiply -1 and array([0, 0, 3]) 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 250s [ 0., -1., 0.], 250s [ 0., 0., 1.]]) 250s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 250s Multiply array([ 0., 0., -3.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 250s [ 0.00045859, 0.00408395, -0.00178963], 250s [-0.00069666, -0.00178963, 0.03588662]]) 250s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply array([ 0.00208999, 0.00536889, -0.10765986]) and array([[ 1., 0., 0.], 250s [ 0., -1., 0.], 250s [ 0., 0., 1.]]) 250s Multiply array([ 0.00208999, -0.00536889, -0.10765986]) and array([0, 0, 3]) 250s Multiply np.complex128(9.89616245235422+0.036j) and 0.7239886357083922 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 250s Multiply array([[ 1., 0., 0.], 250s [ 0., -1., 0.], 250s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 250s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 250s Multiply array([0, 0, 3]) and array([ 0.9797, -0.2975, 0.5487]) 250s Multiply 6.283185307179586 and 1.6461 250s Multiply np.complex128(7.164709152628549+0.026063590885502117j) and (-0.6074312988461219-0.7943722157667106j) 250s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 250s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 250s Multiply 4.0 and 1.0 250s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 250s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 250s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 250s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 250s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 250s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 250s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 250s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 250s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 250s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 250s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 250s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 250s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 250s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 250s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 250s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 250s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 250s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 250s Multiply 4.0 and np.complex128(2.474040613088555+0.009j) 250s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 250s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 250s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 250s Multiply -1 and array([0, 0, 3]) 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 250s [0., 1., 0.], 250s [0., 0., 1.]]) 250s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 250s Multiply array([ 0., 0., -3.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 250s [ 0.00076432, 0.0043981 , -0.00071585], 250s [ 0.00208999, -0.00071585, 0.02528376]]) 250s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply array([-0.00626996, 0.00214756, -0.07585127]) and array([[1., 0., 0.], 250s [0., 1., 0.], 250s [0., 0., 1.]]) 250s Multiply array([-0.00626996, 0.00214756, -0.07585127]) and array([0, 0, 3]) 250s Multiply np.complex128(9.89616245235422+0.036j) and 0.7964795718997826 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 250s Multiply array([[1., 0., 0.], 250s [0., 1., 0.], 250s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 250s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 250s Multiply array([0, 0, 3]) and array([0.4549, 0.6092, 0.2873]) 250s Multiply 6.283185307179586 and 0.8619 250s Multiply np.complex128(7.882091233501792+0.028673264588392172j) and (0.6465767771189658-0.7628489177356492j) 250s Multiply -1 and array([0, 0, 3]) 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 250s [ 0., 1., 0.], 250s [ 0., 0., -1.]]) 250s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 250s Multiply array([0., 0., 3.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 250s [ 0.00076432, 0.0043981 , -0.00071585], 250s [ 0.00208999, -0.00071585, 0.02528376]]) 250s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply array([ 0.00626996, -0.00214756, 0.07585127]) and array([[-1., 0., 0.], 250s [ 0., 1., 0.], 250s [ 0., 0., -1.]]) 250s Multiply array([-0.00626996, -0.00214756, -0.07585127]) and array([0, 0, 3]) 250s Multiply np.complex128(9.89616245235422+0.036j) and 0.7964795718997826 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 250s Multiply array([[-1., 0., 0.], 250s [ 0., 1., 0.], 250s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 250s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 250s Multiply array([0, 0, 3]) and array([ 0.0451, 1.1092, -0.2873]) 250s Multiply 6.283185307179586 and -0.8619 250s Multiply np.complex128(7.882091233501792+0.028673264588392172j) and (0.6465767771189658+0.7628489177356492j) 250s Multiply -1 and array([0, 0, 3]) 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 250s [ 0., -1., 0.], 250s [ 0., 0., -1.]]) 250s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 250s Multiply array([0., 0., 3.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 250s [ 0.00076432, 0.0043981 , -0.00071585], 250s [ 0.00208999, -0.00071585, 0.02528376]]) 250s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply array([ 0.00626996, -0.00214756, 0.07585127]) and array([[-1., 0., 0.], 250s [ 0., -1., 0.], 250s [ 0., 0., -1.]]) 250s Multiply array([-0.00626996, 0.00214756, -0.07585127]) and array([0, 0, 3]) 250s Multiply np.complex128(9.89616245235422+0.036j) and 0.7964795718997826 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 250s Multiply array([[-1., 0., 0.], 250s [ 0., -1., 0.], 250s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 250s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 250s Multiply array([0, 0, 3]) and array([-0.4549, -0.6092, -0.2873]) 250s Multiply 6.283185307179586 and -0.8619 250s Multiply np.complex128(7.882091233501792+0.028673264588392172j) and (0.6465767771189658+0.7628489177356492j) 250s Multiply -1 and array([0, 0, 3]) 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 250s [ 0., -1., 0.], 250s [ 0., 0., 1.]]) 250s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 250s Multiply array([ 0., 0., -3.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 250s [ 0.00076432, 0.0043981 , -0.00071585], 250s [ 0.00208999, -0.00071585, 0.02528376]]) 250s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply array([-0.00626996, 0.00214756, -0.07585127]) and array([[ 1., 0., 0.], 250s [ 0., -1., 0.], 250s [ 0., 0., 1.]]) 250s Multiply array([-0.00626996, -0.00214756, -0.07585127]) and array([0, 0, 3]) 250s Multiply np.complex128(9.89616245235422+0.036j) and 0.7964795718997826 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 250s Multiply array([[ 1., 0., 0.], 250s [ 0., -1., 0.], 250s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 250s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 250s Multiply array([0, 0, 3]) and array([ 0.9549, -0.1092, 0.2873]) 250s Multiply 6.283185307179586 and 0.8619 250s Multiply np.complex128(7.882091233501792+0.028673264588392172j) and (0.6465767771189658-0.7628489177356492j) 250s _space_group.multiplicity: is_value True provide_value True value 4 250s Function passed variables array([0, 1, 1]) {'o': np.float64(7.089183774059499), 'c': np.float64(4.937241951340578), 'h': np.float64(0.8251013988543182)} 250s names in cat = {'_atom_site.fract_z_su', '_atom_site.Cartn_y_su', '_atom_site.disorder_assembly', '_atom_site_aniso.B_23_su', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_y', '_atom_site_aniso.U_11_su', '_atom_site.label_component_2', '_atom_site_aniso.B_22', '_atom_site.calc_flag', '_atom_site_aniso.B_13_su', '_atom_site.label_component_6', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_12', '_atom_site_aniso.B_11_su', '_atom_site.Cartn_x_su', '_atom_site.refinement_flags_occupancy', '_atom_site.restraints', '_atom_site_aniso.U_11', '_atom_site.Cartn_z', '_atom_site_aniso.U_12_su', '_atom_site.adp_type', '_atom_site.Cartn_x', '_atom_site_aniso.B_22_su', '_atom_site.occupancy', '_atom_site_aniso.B_13', '_atom_site.Cartn_y', '_atom_site.label_component_1', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_12', '_atom_site_aniso.U_13_su', '_atom_site.label_component_4', '_atom_site.disorder_group', '_atom_site.U_iso_or_equiv', '_atom_site.type_symbol', '_atom_site.calc_attached_atom', '_atom_site.label', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags', '_atom_site.constraints', '_atom_site.chemical_conn_number', '_atom_site.occupancy_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_23', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_23', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.matrix_B', '_atom_site.fract_x', '_atom_site.fract_x_su', '_atom_site_aniso.ratio', '_atom_site.site_symmetry_order', '_atom_site.B_iso_or_equiv', '_atom_site.fract_xyz', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_11', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_13', '_atom_site.tensor_beta', '_atom_site.label_component_3', '_atom_site_aniso.B_33', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.B_12_su', '_atom_site.fract_z', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_0', '_atom_site_aniso.U_22_su', '_atom_site.label_component_5', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Cartn_z_su', '_atom_site.refinement_flags_posn', '_atom_site.attached_hydrogens', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22', '_atom_site.description', '_atom_site.fract_y_su'} 250s names in cat -> ['_atom_site.site_symmetry_multiplicity', '_atom_site.fract_y', '_atom_site_aniso.U_11', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_12', '_atom_site.U_iso_or_equiv', '_atom_site.type_symbol', '_atom_site.label', '_atom_site_aniso.U_23', '_atom_site.fract_x', '_atom_site.fract_xyz', '_atom_site_aniso.U_13', '_atom_site.tensor_beta', '_atom_site.fract_z', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22'] 250s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 250s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 250s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 250s Multiply 4.0 and 1.0 250s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 250s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 250s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 250s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 250s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 250s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 250s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 250s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 250s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 250s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 250s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 250s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 250s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 250s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 250s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 250s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 250s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 250s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089, [0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], (0.047+0.032j)] 250s Multiply 4.0 and np.complex128(7.136183774059499+0.032j) 250s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 250s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 250s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 250s Multiply -1 and array([0, 1, 1]) 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 250s [0., 1., 0.], 250s [0., 0., 1.]]) 250s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 250s Multiply array([ 0., -1., -1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 250s [-0.00122291, 0.00518347, -0.00250548], 250s [ 0.00592163, -0.00250548, 0.03507102]]) 250s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply array([-0.00469872, -0.00267799, -0.03256553]) and array([[1., 0., 0.], 250s [0., 1., 0.], 250s [0., 0., 1.]]) 250s Multiply array([-0.00469872, -0.00267799, -0.03256553]) and array([0, 1, 1]) 250s Multiply np.complex128(28.544735096237996+0.128j) and 0.9653702972323704 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 250s Multiply array([[1., 0., 0.], 250s [0., 1., 0.], 250s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 250s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 250s Multiply array([0, 1, 1]) and array([0.5505, 0.6374, 0.1605]) 250s Multiply 6.283185307179586 and 0.7978999999999999 250s Multiply np.complex128(27.55623940427455+0.12356739804574342j) and (0.29644156389506426-0.9550509929817614j) 250s Multiply -1 and array([0, 1, 1]) 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 250s [ 0., 1., 0.], 250s [ 0., 0., -1.]]) 250s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 250s Multiply array([ 0., -1., 1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 250s [-0.00122291, 0.00518347, -0.00250548], 250s [ 0.00592163, -0.00250548, 0.03507102]]) 250s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply array([ 0.00714455, -0.00768896, 0.0375765 ]) and array([[-1., 0., 0.], 250s [ 0., 1., 0.], 250s [ 0., 0., -1.]]) 250s Multiply array([-0.00714455, -0.00768896, -0.0375765 ]) and array([0, 1, 1]) 250s Multiply np.complex128(28.544735096237996+0.128j) and 0.9557437397415288 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 250s Multiply array([[-1., 0., 0.], 250s [ 0., 1., 0.], 250s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 250s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 250s Multiply array([0, 1, 1]) and array([-0.0505, 1.1374, -0.1605]) 250s Multiply 6.283185307179586 and 0.9769 250s Multiply np.complex128(27.28145187080977+0.1223351986869157j) and (0.989485438630814-0.14463252309762753j) 250s Multiply -1 and array([0, 1, 1]) 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 250s [ 0., -1., 0.], 250s [ 0., 0., -1.]]) 250s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 250s Multiply array([0., 1., 1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 250s [-0.00122291, 0.00518347, -0.00250548], 250s [ 0.00592163, -0.00250548, 0.03507102]]) 250s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply array([0.00469872, 0.00267799, 0.03256553]) and array([[-1., 0., 0.], 250s [ 0., -1., 0.], 250s [ 0., 0., -1.]]) 250s Multiply array([-0.00469872, -0.00267799, -0.03256553]) and array([0, 1, 1]) 250s Multiply np.complex128(28.544735096237996+0.128j) and 0.9653702972323704 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 250s Multiply array([[-1., 0., 0.], 250s [ 0., -1., 0.], 250s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 250s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 250s Multiply array([0, 1, 1]) and array([-0.5505, -0.6374, -0.1605]) 250s Multiply 6.283185307179586 and -0.7978999999999999 250s Multiply np.complex128(27.55623940427455+0.12356739804574342j) and (0.29644156389506426+0.9550509929817614j) 250s Multiply -1 and array([0, 1, 1]) 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 250s [ 0., -1., 0.], 250s [ 0., 0., 1.]]) 250s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 250s Multiply array([ 0., 1., -1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 250s [-0.00122291, 0.00518347, -0.00250548], 250s [ 0.00592163, -0.00250548, 0.03507102]]) 250s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply array([-0.00714455, 0.00768896, -0.0375765 ]) and array([[ 1., 0., 0.], 250s [ 0., -1., 0.], 250s [ 0., 0., 1.]]) 250s Multiply array([-0.00714455, -0.00768896, -0.0375765 ]) and array([0, 1, 1]) 250s Multiply np.complex128(28.544735096237996+0.128j) and 0.9557437397415288 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 250s Multiply array([[ 1., 0., 0.], 250s [ 0., -1., 0.], 250s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 250s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 250s Multiply array([0, 1, 1]) and array([ 1.0505, -0.1374, 0.1605]) 250s Multiply 6.283185307179586 and 0.023100000000000037 250s Multiply np.complex128(27.28145187080977+0.1223351986869157j) and (0.989485438630814+0.14463252309762747j) 250s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 250s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 250s Multiply 4.0 and 1.0 250s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 250s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 250s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 250s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 250s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 250s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 250s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 250s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 250s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 250s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 250s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 250s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 250s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 250s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 250s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 250s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 250s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 250s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089, [0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], (0.047+0.032j)] 250s Multiply 4.0 and np.complex128(7.136183774059499+0.032j) 250s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 250s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 250s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 250s Multiply -1 and array([0, 1, 1]) 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 250s [0., 1., 0.], 250s [0., 0., 1.]]) 250s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 250s Multiply array([ 0., -1., -1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 250s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 250s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 250s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply array([-0.00016713, -0.00518347, -0.02691497]) and array([[1., 0., 0.], 250s [0., 1., 0.], 250s [0., 0., 1.]]) 250s Multiply array([-0.00016713, -0.00518347, -0.02691497]) and array([0, 1, 1]) 250s Multiply np.complex128(28.544735096237996+0.128j) and 0.9684112470278164 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 250s Multiply array([[1., 0., 0.], 250s [0., 1., 0.], 250s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 250s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 250s Multiply array([0, 1, 1]) and array([0.4009, 0.5162, 0.229 ]) 250s Multiply 6.283185307179586 and 0.7452 250s Multiply np.complex128(27.643042510626515+0.12395663961956051j) and (-0.03015471762085737-0.9995452431006845j) 250s Multiply -1 and array([0, 1, 1]) 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 250s [ 0., 1., 0.], 250s [ 0., 0., -1.]]) 250s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 250s Multiply array([ 0., -1., 1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 250s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 250s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 250s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply array([ 0.00016713, -0.00518347, 0.02691497]) and array([[-1., 0., 0.], 250s [ 0., 1., 0.], 250s [ 0., 0., -1.]]) 250s Multiply array([-0.00016713, -0.00518347, -0.02691497]) and array([0, 1, 1]) 250s Multiply np.complex128(28.544735096237996+0.128j) and 0.9684112470278164 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 250s Multiply array([[-1., 0., 0.], 250s [ 0., 1., 0.], 250s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 250s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 250s Multiply array([0, 1, 1]) and array([ 0.0991, 1.0162, -0.229 ]) 250s Multiply 6.283185307179586 and 0.7872 250s Multiply np.complex128(27.643042510626515+0.12395663961956051j) and (0.23161207609990628-0.9728082268385128j) 250s Multiply -1 and array([0, 1, 1]) 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 250s [ 0., -1., 0.], 250s [ 0., 0., -1.]]) 250s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 250s Multiply array([0., 1., 1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 250s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 250s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 250s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply array([0.00016713, 0.00518347, 0.02691497]) and array([[-1., 0., 0.], 250s [ 0., -1., 0.], 250s [ 0., 0., -1.]]) 250s Multiply array([-0.00016713, -0.00518347, -0.02691497]) and array([0, 1, 1]) 250s Multiply np.complex128(28.544735096237996+0.128j) and 0.9684112470278164 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 250s Multiply array([[-1., 0., 0.], 250s [ 0., -1., 0.], 250s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 250s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 250s Multiply array([0, 1, 1]) and array([-0.4009, -0.5162, -0.229 ]) 250s Multiply 6.283185307179586 and -0.7452 250s Multiply np.complex128(27.643042510626515+0.12395663961956051j) and (-0.03015471762085737+0.9995452431006845j) 250s Multiply -1 and array([0, 1, 1]) 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 250s [ 0., -1., 0.], 250s [ 0., 0., 1.]]) 250s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 250s Multiply array([ 0., 1., -1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 250s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 250s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 250s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply array([-0.00016713, 0.00518347, -0.02691497]) and array([[ 1., 0., 0.], 250s [ 0., -1., 0.], 250s [ 0., 0., 1.]]) 250s Multiply array([-0.00016713, -0.00518347, -0.02691497]) and array([0, 1, 1]) 250s Multiply np.complex128(28.544735096237996+0.128j) and 0.9684112470278164 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 250s Multiply array([[ 1., 0., 0.], 250s [ 0., -1., 0.], 250s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 250s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 250s Multiply array([0, 1, 1]) and array([ 0.9009, -0.0162, 0.229 ]) 250s Multiply 6.283185307179586 and 0.21280000000000002 250s Multiply np.complex128(27.643042510626515+0.12395663961956051j) and (0.2316120760999063+0.9728082268385128j) 250s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 250s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 250s Multiply 4.0 and 1.0 250s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 250s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 250s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 250s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 250s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 250s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 250s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 250s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 250s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 250s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 250s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 250s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 250s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 250s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 250s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 250s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 250s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 250s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089, [0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], (0.047+0.032j)] 250s Multiply 4.0 and np.complex128(7.136183774059499+0.032j) 250s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 250s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 250s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 250s Multiply -1 and array([0, 1, 1]) 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 250s [0., 1., 0.], 250s [0., 0., 1.]]) 250s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 250s Multiply array([ 0., -1., -1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 250s [-0.00045859, 0.00518347, -0.00250548], 250s [ 0.00626996, -0.00250548, 0.05219872]]) 250s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply array([-0.00581137, -0.00267799, -0.04969324]) and array([[1., 0., 0.], 250s [0., 1., 0.], 250s [0., 0., 1.]]) 250s Multiply array([-0.00581137, -0.00267799, -0.04969324]) and array([0, 1, 1]) 250s Multiply np.complex128(28.544735096237996+0.128j) and 0.9489765141100168 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 250s Multiply array([[1., 0., 0.], 250s [0., 1., 0.], 250s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 250s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 250s Multiply array([0, 1, 1]) and array([0.2501, 0.5707, 0.6014]) 250s Multiply 6.283185307179586 and 1.1721 250s Multiply np.complex128(27.08828320782179+0.12146899380608216j) and (0.47014947936152074+0.8825868042612528j) 250s Multiply -1 and array([0, 1, 1]) 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 250s [ 0., 1., 0.], 250s [ 0., 0., -1.]]) 250s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 250s Multiply array([ 0., -1., 1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 250s [-0.00045859, 0.00518347, -0.00250548], 250s [ 0.00626996, -0.00250548, 0.05219872]]) 250s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply array([ 0.00672856, -0.00768896, 0.0547042 ]) and array([[-1., 0., 0.], 250s [ 0., 1., 0.], 250s [ 0., 0., -1.]]) 250s Multiply array([-0.00672856, -0.00768896, -0.0547042 ]) and array([0, 1, 1]) 250s Multiply np.complex128(28.544735096237996+0.128j) and 0.9395134334696358 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 250s Multiply array([[-1., 0., 0.], 250s [ 0., 1., 0.], 250s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 250s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 250s Multiply array([0, 1, 1]) and array([ 0.2499, 1.0707, -0.6014]) 250s Multiply 6.283185307179586 and 0.46929999999999994 250s Multiply np.complex128(26.818162077747775+0.12025771948411339j) and (-0.981453606444414+0.19169981324261437j) 250s Multiply -1 and array([0, 1, 1]) 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 250s [ 0., -1., 0.], 250s [ 0., 0., -1.]]) 250s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 250s Multiply array([0., 1., 1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 250s [-0.00045859, 0.00518347, -0.00250548], 250s [ 0.00626996, -0.00250548, 0.05219872]]) 250s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply array([0.00581137, 0.00267799, 0.04969324]) and array([[-1., 0., 0.], 250s [ 0., -1., 0.], 250s [ 0., 0., -1.]]) 250s Multiply array([-0.00581137, -0.00267799, -0.04969324]) and array([0, 1, 1]) 250s Multiply np.complex128(28.544735096237996+0.128j) and 0.9489765141100168 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 250s Multiply array([[-1., 0., 0.], 250s [ 0., -1., 0.], 250s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 250s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 250s Multiply array([0, 1, 1]) and array([-0.2501, -0.5707, -0.6014]) 250s Multiply 6.283185307179586 and -1.1721 250s Multiply np.complex128(27.08828320782179+0.12146899380608216j) and (0.47014947936152074-0.8825868042612528j) 250s Multiply -1 and array([0, 1, 1]) 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 250s [ 0., -1., 0.], 250s [ 0., 0., 1.]]) 250s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 250s Multiply array([ 0., 1., -1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 250s [-0.00045859, 0.00518347, -0.00250548], 250s [ 0.00626996, -0.00250548, 0.05219872]]) 250s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply array([-0.00672856, 0.00768896, -0.0547042 ]) and array([[ 1., 0., 0.], 250s [ 0., -1., 0.], 250s [ 0., 0., 1.]]) 250s Multiply array([-0.00672856, -0.00768896, -0.0547042 ]) and array([0, 1, 1]) 250s Multiply np.complex128(28.544735096237996+0.128j) and 0.9395134334696358 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 250s Multiply array([[ 1., 0., 0.], 250s [ 0., -1., 0.], 250s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 250s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 250s Multiply array([0, 1, 1]) and array([ 0.7501, -0.0707, 0.6014]) 250s Multiply 6.283185307179586 and 0.5307000000000001 250s Multiply np.complex128(26.818162077747775+0.12025771948411339j) and (-0.981453606444414-0.19169981324261415j) 250s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 250s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 250s Multiply 4.0 and 1.0 250s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 250s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 250s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 250s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 250s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 250s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 250s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 250s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 250s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 250s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 250s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 250s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 250s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 250s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 250s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 250s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 250s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 250s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 250s Multiply 4.0 and np.complex128(4.954241951340578+0.009j) 250s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 250s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 250s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 250s Multiply -1 and array([0, 1, 1]) 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 250s [0., 1., 0.], 250s [0., 0., 1.]]) 250s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 250s Multiply array([ 0., -1., -1.]) and array([[ 0.00416546, 0. , 0.00174166], 250s [ 0. , 0.0056547 , -0.0014317 ], 250s [ 0.00174166, -0.0014317 , 0.01875892]]) 250s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply array([-0.00174166, -0.00422299, -0.01732721]) and array([[1., 0., 0.], 250s [0., 1., 0.], 250s [0., 0., 1.]]) 250s Multiply array([-0.00174166, -0.00422299, -0.01732721]) and array([0, 1, 1]) 250s Multiply np.complex128(19.816967805362314+0.036j) and 0.9786803411779742 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 250s Multiply array([[1., 0., 0.], 250s [0., 1., 0.], 250s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 250s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 250s Multiply array([0, 1, 1]) and array([0.417 , 0.693 , 0.4954]) 250s Multiply 6.283185307179586 and 1.1884 250s Multiply np.complex128(19.39447681286492+0.03523249228240707j) and (0.3774529259182519+0.9260287731575897j) 250s Multiply -1 and array([0, 1, 1]) 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 250s [ 0., 1., 0.], 250s [ 0., 0., -1.]]) 250s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 250s Multiply array([ 0., -1., 1.]) and array([[ 0.00416546, 0. , 0.00174166], 250s [ 0. , 0.0056547 , -0.0014317 ], 250s [ 0.00174166, -0.0014317 , 0.01875892]]) 250s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply array([ 0.00174166, -0.0070864 , 0.02019062]) and array([[-1., 0., 0.], 250s [ 0., 1., 0.], 250s [ 0., 0., -1.]]) 250s Multiply array([-0.00174166, -0.0070864 , -0.02019062]) and array([0, 1, 1]) 250s Multiply np.complex128(19.816967805362314+0.036j) and 0.9730916341856838 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 250s Multiply array([[-1., 0., 0.], 250s [ 0., 1., 0.], 250s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 250s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 250s Multiply array([0, 1, 1]) and array([ 0.083 , 1.193 , -0.4954]) 250s Multiply 6.283185307179586 and 0.6976 250s Multiply np.complex128(19.283725586325097+0.035031298830684614j) and (-0.32332291133593644-0.946288695380672j) 250s Multiply -1 and array([0, 1, 1]) 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 250s [ 0., -1., 0.], 250s [ 0., 0., -1.]]) 250s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 250s Multiply array([0., 1., 1.]) and array([[ 0.00416546, 0. , 0.00174166], 250s [ 0. , 0.0056547 , -0.0014317 ], 250s [ 0.00174166, -0.0014317 , 0.01875892]]) 250s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply array([0.00174166, 0.00422299, 0.01732721]) and array([[-1., 0., 0.], 250s [ 0., -1., 0.], 250s [ 0., 0., -1.]]) 250s Multiply array([-0.00174166, -0.00422299, -0.01732721]) and array([0, 1, 1]) 250s Multiply np.complex128(19.816967805362314+0.036j) and 0.9786803411779742 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 250s Multiply array([[-1., 0., 0.], 250s [ 0., -1., 0.], 250s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 250s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 250s Multiply array([0, 1, 1]) and array([-0.417 , -0.693 , -0.4954]) 250s Multiply 6.283185307179586 and -1.1884 250s Multiply np.complex128(19.39447681286492+0.03523249228240707j) and (0.3774529259182519-0.9260287731575897j) 250s Multiply -1 and array([0, 1, 1]) 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 250s [ 0., -1., 0.], 250s [ 0., 0., 1.]]) 250s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 250s Multiply array([ 0., 1., -1.]) and array([[ 0.00416546, 0. , 0.00174166], 250s [ 0. , 0.0056547 , -0.0014317 ], 250s [ 0.00174166, -0.0014317 , 0.01875892]]) 250s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply array([-0.00174166, 0.0070864 , -0.02019062]) and array([[ 1., 0., 0.], 250s [ 0., -1., 0.], 250s [ 0., 0., 1.]]) 250s Multiply array([-0.00174166, -0.0070864 , -0.02019062]) and array([0, 1, 1]) 250s Multiply np.complex128(19.816967805362314+0.036j) and 0.9730916341856838 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 250s Multiply array([[ 1., 0., 0.], 250s [ 0., -1., 0.], 250s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 250s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 250s Multiply array([0, 1, 1]) and array([ 0.917 , -0.193 , 0.4954]) 250s Multiply 6.283185307179586 and 0.30240000000000006 250s Multiply np.complex128(19.283725586325097+0.035031298830684614j) and (-0.3233229113359368+0.9462886953806718j) 250s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 250s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 250s Multiply 4.0 and 1.0 250s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 250s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 250s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 250s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 250s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 250s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 250s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 250s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 250s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 250s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 250s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 250s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 250s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 250s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 250s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 250s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 250s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 250s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 250s Multiply 4.0 and np.complex128(4.954241951340578+0.009j) 250s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 250s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 250s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 250s Multiply -1 and array([0, 1, 1]) 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 250s [0., 1., 0.], 250s [0., 0., 1.]]) 250s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 250s Multiply array([ 0., -1., -1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 250s [ 0.00045859, 0.0050264 , -0.00250548], 250s [ 0.00104499, -0.00250548, 0.02854618]]) 250s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply array([-0.00150359, -0.00252092, -0.02604069]) and array([[1., 0., 0.], 250s [0., 1., 0.], 250s [0., 0., 1.]]) 250s Multiply array([-0.00150359, -0.00252092, -0.02604069]) and array([0, 1, 1]) 250s Multiply np.complex128(19.816967805362314+0.036j) and 0.9718424185580988 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 250s Multiply array([[1., 0., 0.], 250s [0., 1., 0.], 250s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 250s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 250s Multiply array([0, 1, 1]) and array([0.3145, 0.6704, 0.6425]) 250s Multiply 6.283185307179586 and 1.3129 250s Multiply np.complex128(19.258969920451293+0.03498632706809156j) and (-0.38500418382406487+0.9229148272933779j) 250s Multiply -1 and array([0, 1, 1]) 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 250s [ 0., 1., 0.], 250s [ 0., 0., -1.]]) 250s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 250s Multiply array([ 0., -1., 1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 250s [ 0.00045859, 0.0050264 , -0.00250548], 250s [ 0.00104499, -0.00250548, 0.02854618]]) 250s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply array([ 0.0005864 , -0.00753188, 0.03105166]) and array([[-1., 0., 0.], 250s [ 0., 1., 0.], 250s [ 0., 0., -1.]]) 250s Multiply array([-0.0005864 , -0.00753188, -0.03105166]) and array([0, 1, 1]) 250s Multiply np.complex128(19.816967805362314+0.036j) and 0.9621513218451488 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 250s Multiply array([[-1., 0., 0.], 250s [ 0., 1., 0.], 250s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 250s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 250s Multiply array([0, 1, 1]) and array([ 0.1855, 1.1704, -0.6425]) 250s Multiply 6.283185307179586 and 0.5278999999999999 250s Multiply np.complex128(19.066921768892108+0.034637447586425354j) and (-0.9846741104080234-0.17440440445174446j) 250s Multiply -1 and array([0, 1, 1]) 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 250s [ 0., -1., 0.], 250s [ 0., 0., -1.]]) 250s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 250s Multiply array([0., 1., 1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 250s [ 0.00045859, 0.0050264 , -0.00250548], 250s [ 0.00104499, -0.00250548, 0.02854618]]) 250s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply array([0.00150359, 0.00252092, 0.02604069]) and array([[-1., 0., 0.], 250s [ 0., -1., 0.], 250s [ 0., 0., -1.]]) 250s Multiply array([-0.00150359, -0.00252092, -0.02604069]) and array([0, 1, 1]) 250s Multiply np.complex128(19.816967805362314+0.036j) and 0.9718424185580988 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 250s Multiply array([[-1., 0., 0.], 250s [ 0., -1., 0.], 250s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 250s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 250s Multiply array([0, 1, 1]) and array([-0.3145, -0.6704, -0.6425]) 250s Multiply 6.283185307179586 and -1.3129 250s Multiply np.complex128(19.258969920451293+0.03498632706809156j) and (-0.38500418382406487-0.9229148272933779j) 250s Multiply -1 and array([0, 1, 1]) 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 250s [ 0., -1., 0.], 250s [ 0., 0., 1.]]) 250s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 250s Multiply array([ 0., 1., -1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 250s [ 0.00045859, 0.0050264 , -0.00250548], 250s [ 0.00104499, -0.00250548, 0.02854618]]) 250s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply array([-0.0005864 , 0.00753188, -0.03105166]) and array([[ 1., 0., 0.], 250s [ 0., -1., 0.], 250s [ 0., 0., 1.]]) 250s Multiply array([-0.0005864 , -0.00753188, -0.03105166]) and array([0, 1, 1]) 250s Multiply np.complex128(19.816967805362314+0.036j) and 0.9621513218451488 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 250s Multiply array([[ 1., 0., 0.], 250s [ 0., -1., 0.], 250s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 250s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 250s Multiply array([0, 1, 1]) and array([ 0.8145, -0.1704, 0.6425]) 250s Multiply 6.283185307179586 and 0.47209999999999996 250s Multiply np.complex128(19.066921768892108+0.034637447586425354j) and (-0.9846741104080233+0.17440440445174513j) 250s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 250s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 250s Multiply 4.0 and 1.0 250s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 250s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 250s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 250s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 250s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 250s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 250s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 250s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 250s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 250s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 250s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 250s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 250s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 250s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 250s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 250s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 250s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 250s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 250s Multiply 4.0 and np.complex128(4.954241951340578+0.009j) 250s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 250s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 250s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 250s Multiply -1 and array([0, 1, 1]) 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 250s [0., 1., 0.], 250s [0., 0., 1.]]) 250s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 250s Multiply array([ 0., -1., -1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 250s [ 0.00168151, 0.00644007, -0.00357926], 250s [ 0.00104499, -0.00357926, 0.02854618]]) 250s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply array([-0.0027265 , -0.00286081, -0.02496691]) and array([[1., 0., 0.], 250s [0., 1., 0.], 250s [0., 0., 1.]]) 250s Multiply array([-0.0027265 , -0.00286081, -0.02496691]) and array([0, 1, 1]) 250s Multiply np.complex128(19.816967805362314+0.036j) and 0.972555898138409 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 250s Multiply array([[1., 0., 0.], 250s [0., 1., 0.], 250s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 250s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 250s Multiply array([0, 1, 1]) and array([0.2789, 0.7488, 0.8378]) 250s Multiply 6.283185307179586 and 1.5866 250s Multiply np.complex128(19.27310892232408+0.03501201233298272j) and (-0.8555811757594806-0.5176686697937444j) 250s Multiply -1 and array([0, 1, 1]) 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 250s [ 0., 1., 0.], 250s [ 0., 0., -1.]]) 250s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 250s Multiply array([ 0., -1., 1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 250s [ 0.00168151, 0.00644007, -0.00357926], 250s [ 0.00104499, -0.00357926, 0.02854618]]) 250s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply array([-0.00063651, -0.01001934, 0.03212544]) and array([[-1., 0., 0.], 250s [ 0., 1., 0.], 250s [ 0., 0., -1.]]) 250s Multiply array([ 0.00063651, -0.01001934, -0.03212544]) and array([0, 1, 1]) 250s Multiply np.complex128(19.816967805362314+0.036j) and 0.958730971732089 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 250s Multiply array([[-1., 0., 0.], 250s [ 0., 1., 0.], 250s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 250s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 250s Multiply array([0, 1, 1]) and array([ 0.2211, 1.2488, -0.8378]) 250s Multiply 6.283185307179586 and 0.41100000000000014 250s Multiply np.complex128(18.999140800818534+0.0345143149823552j) and (-0.8476779360850837+0.5305111843067333j) 250s Multiply -1 and array([0, 1, 1]) 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 250s [ 0., -1., 0.], 250s [ 0., 0., -1.]]) 250s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 250s Multiply array([0., 1., 1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 250s [ 0.00168151, 0.00644007, -0.00357926], 250s [ 0.00104499, -0.00357926, 0.02854618]]) 250s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply array([0.0027265 , 0.00286081, 0.02496691]) and array([[-1., 0., 0.], 250s [ 0., -1., 0.], 250s [ 0., 0., -1.]]) 250s Multiply array([-0.0027265 , -0.00286081, -0.02496691]) and array([0, 1, 1]) 250s Multiply np.complex128(19.816967805362314+0.036j) and 0.972555898138409 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 250s Multiply array([[-1., 0., 0.], 250s [ 0., -1., 0.], 250s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 250s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 250s Multiply array([0, 1, 1]) and array([-0.2789, -0.7488, -0.8378]) 250s Multiply 6.283185307179586 and -1.5866 250s Multiply np.complex128(19.27310892232408+0.03501201233298272j) and (-0.8555811757594806+0.5176686697937444j) 250s Multiply -1 and array([0, 1, 1]) 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 250s [ 0., -1., 0.], 250s [ 0., 0., 1.]]) 250s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 250s Multiply array([ 0., 1., -1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 250s [ 0.00168151, 0.00644007, -0.00357926], 250s [ 0.00104499, -0.00357926, 0.02854618]]) 250s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply array([ 0.00063651, 0.01001934, -0.03212544]) and array([[ 1., 0., 0.], 250s [ 0., -1., 0.], 250s [ 0., 0., 1.]]) 250s Multiply array([ 0.00063651, -0.01001934, -0.03212544]) and array([0, 1, 1]) 250s Multiply np.complex128(19.816967805362314+0.036j) and 0.958730971732089 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 250s Multiply array([[ 1., 0., 0.], 250s [ 0., -1., 0.], 250s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 250s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 250s Multiply array([0, 1, 1]) and array([ 0.7789, -0.2488, 0.8378]) 250s Multiply 6.283185307179586 and 0.589 250s Multiply np.complex128(18.999140800818534+0.0345143149823552j) and (-0.8476779360850834-0.5305111843067338j) 250s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 250s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 250s Multiply 4.0 and 1.0 250s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 250s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 250s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 250s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 250s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 250s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 250s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 250s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 250s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 250s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 250s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 250s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 250s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 250s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 250s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 250s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 250s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 250s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 250s Multiply 4.0 and np.complex128(4.954241951340578+0.009j) 250s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 250s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 250s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 250s Multiply -1 and array([0, 1, 1]) 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 250s [0., 1., 0.], 250s [0., 0., 1.]]) 250s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 250s Multiply array([ 0., -1., -1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 250s [ 0.0021401 , 0.00534055, -0.00357926], 250s [-0.00208999, -0.00357926, 0.03670223]]) 250s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply array([-5.01124386e-05, -1.76128789e-03, -3.31229636e-02]) and array([[1., 0., 0.], 250s [0., 1., 0.], 250s [0., 0., 1.]]) 250s Multiply array([-5.01124386e-05, -1.76128789e-03, -3.31229636e-02]) and array([0, 1, 1]) 250s Multiply np.complex128(19.816967805362314+0.036j) and 0.9657171901190778 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 250s Multiply array([[1., 0., 0.], 250s [0., 1., 0.], 250s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 250s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 250s Multiply array([0, 1, 1]) and array([0.3417, 0.8529, 0.8859]) 250s Multiply 6.283185307179586 and 1.7388 250s Multiply np.complex128(19.13758646567472+0.0347658188442868j) and (-0.07031360770530552-0.9975249353131301j) 250s Multiply -1 and array([0, 1, 1]) 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 250s [ 0., 1., 0.], 250s [ 0., 0., -1.]]) 250s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 250s Multiply array([ 0., -1., 1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 250s [ 0.0021401 , 0.00534055, -0.00357926], 250s [-0.00208999, -0.00357926, 0.03670223]]) 250s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply array([-0.00423009, -0.00891981, 0.04028149]) and array([[-1., 0., 0.], 250s [ 0., 1., 0.], 250s [ 0., 0., -1.]]) 250s Multiply array([ 0.00423009, -0.00891981, -0.04028149]) and array([0, 1, 1]) 250s Multiply np.complex128(19.816967805362314+0.036j) and 0.9519894762588565 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 250s Multiply array([[-1., 0., 0.], 250s [ 0., 1., 0.], 250s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 250s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 250s Multiply array([0, 1, 1]) and array([ 0.1583, 1.3529, -0.8859]) 250s Multiply 6.283185307179586 and 0.46699999999999997 250s Multiply np.complex128(18.86554480206549+0.034271621145318835j) and (-0.9785809043254721+0.2058626087698814j) 250s Multiply -1 and array([0, 1, 1]) 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 250s [ 0., -1., 0.], 250s [ 0., 0., -1.]]) 250s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 250s Multiply array([0., 1., 1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 250s [ 0.0021401 , 0.00534055, -0.00357926], 250s [-0.00208999, -0.00357926, 0.03670223]]) 250s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply array([5.01124386e-05, 1.76128789e-03, 3.31229636e-02]) and array([[-1., 0., 0.], 250s [ 0., -1., 0.], 250s [ 0., 0., -1.]]) 250s Multiply array([-5.01124386e-05, -1.76128789e-03, -3.31229636e-02]) and array([0, 1, 1]) 250s Multiply np.complex128(19.816967805362314+0.036j) and 0.9657171901190778 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 250s Multiply array([[-1., 0., 0.], 250s [ 0., -1., 0.], 250s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 250s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 250s Multiply array([0, 1, 1]) and array([-0.3417, -0.8529, -0.8859]) 250s Multiply 6.283185307179586 and -1.7388 250s Multiply np.complex128(19.13758646567472+0.0347658188442868j) and (-0.07031360770530552+0.9975249353131301j) 250s Multiply -1 and array([0, 1, 1]) 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 250s [ 0., -1., 0.], 250s [ 0., 0., 1.]]) 250s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 250s Multiply array([ 0., 1., -1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 250s [ 0.0021401 , 0.00534055, -0.00357926], 250s [-0.00208999, -0.00357926, 0.03670223]]) 250s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply array([ 0.00423009, 0.00891981, -0.04028149]) and array([[ 1., 0., 0.], 250s [ 0., -1., 0.], 250s [ 0., 0., 1.]]) 250s Multiply array([ 0.00423009, -0.00891981, -0.04028149]) and array([0, 1, 1]) 250s Multiply np.complex128(19.816967805362314+0.036j) and 0.9519894762588565 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 250s Multiply array([[ 1., 0., 0.], 250s [ 0., -1., 0.], 250s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 250s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 250s Multiply array([0, 1, 1]) and array([ 0.8417, -0.3529, 0.8859]) 250s Multiply 6.283185307179586 and 0.533 250s Multiply np.complex128(18.86554480206549+0.034271621145318835j) and (-0.9785809043254722-0.2058626087698812j) 250s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 250s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 250s Multiply 4.0 and 1.0 250s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 250s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 250s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 250s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 250s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 250s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 250s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 250s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 250s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 250s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 250s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 250s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 250s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 250s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 250s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 250s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 250s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 250s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 250s Multiply 4.0 and np.complex128(4.954241951340578+0.009j) 250s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 250s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 250s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 250s Multiply -1 and array([0, 1, 1]) 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 250s [0., 1., 0.], 250s [0., 0., 1.]]) 250s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 250s Multiply array([ 0., -1., -1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 250s [ 0.00168151, 0.00659715, -0.00357926], 250s [-0.00069666, -0.00357926, 0.02854618]]) 250s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply array([-0.00098484, -0.00301789, -0.02496691]) and array([[1., 0., 0.], 250s [0., 1., 0.], 250s [0., 0., 1.]]) 250s Multiply array([-0.00098484, -0.00301789, -0.02496691]) and array([0, 1, 1]) 250s Multiply np.complex128(19.816967805362314+0.036j) and 0.972403145927135 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 250s Multiply array([[1., 0., 0.], 250s [0., 1., 0.], 250s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 250s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 250s Multiply array([0, 1, 1]) and array([0.4445, 0.8778, 0.7425]) 250s Multiply 6.283185307179586 and 1.6203 250s Multiply np.complex128(19.270081836671064+0.03500651325337686j) and (-0.7276769922567357-0.6859199624884748j) 250s Multiply -1 and array([0, 1, 1]) 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 250s [ 0., 1., 0.], 250s [ 0., 0., -1.]]) 250s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 250s Multiply array([ 0., -1., 1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 250s [ 0.00168151, 0.00659715, -0.00357926], 250s [-0.00069666, -0.00357926, 0.02854618]]) 250s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply array([-0.00237817, -0.01017641, 0.03212544]) and array([[-1., 0., 0.], 250s [ 0., 1., 0.], 250s [ 0., 0., -1.]]) 250s Multiply array([ 0.00237817, -0.01017641, -0.03212544]) and array([0, 1, 1]) 250s Multiply np.complex128(19.816967805362314+0.036j) and 0.9585803909004582 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 250s Multiply array([[-1., 0., 0.], 250s [ 0., 1., 0.], 250s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 250s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 250s Multiply array([0, 1, 1]) and array([ 0.0555, 1.3778, -0.7425]) 250s Multiply 6.283185307179586 and 0.6353000000000001 250s Multiply np.complex128(18.996156745326+0.034508894072416495j) and (-0.6598967652662869-0.751356279797468j) 250s Multiply -1 and array([0, 1, 1]) 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 250s [ 0., -1., 0.], 250s [ 0., 0., -1.]]) 250s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 250s Multiply array([0., 1., 1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 250s [ 0.00168151, 0.00659715, -0.00357926], 250s [-0.00069666, -0.00357926, 0.02854618]]) 250s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply array([0.00098484, 0.00301789, 0.02496691]) and array([[-1., 0., 0.], 250s [ 0., -1., 0.], 250s [ 0., 0., -1.]]) 250s Multiply array([-0.00098484, -0.00301789, -0.02496691]) and array([0, 1, 1]) 250s Multiply np.complex128(19.816967805362314+0.036j) and 0.972403145927135 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 250s Multiply array([[-1., 0., 0.], 250s [ 0., -1., 0.], 250s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 250s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 250s Multiply array([0, 1, 1]) and array([-0.4445, -0.8778, -0.7425]) 250s Multiply 6.283185307179586 and -1.6203 250s Multiply np.complex128(19.270081836671064+0.03500651325337686j) and (-0.7276769922567357+0.6859199624884748j) 250s Multiply -1 and array([0, 1, 1]) 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 250s [ 0., -1., 0.], 250s [ 0., 0., 1.]]) 250s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 250s Multiply array([ 0., 1., -1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 250s [ 0.00168151, 0.00659715, -0.00357926], 250s [-0.00069666, -0.00357926, 0.02854618]]) 250s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply array([ 0.00237817, 0.01017641, -0.03212544]) and array([[ 1., 0., 0.], 250s [ 0., -1., 0.], 250s [ 0., 0., 1.]]) 250s Multiply array([ 0.00237817, -0.01017641, -0.03212544]) and array([0, 1, 1]) 250s Multiply np.complex128(19.816967805362314+0.036j) and 0.9585803909004582 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 250s Multiply array([[ 1., 0., 0.], 250s [ 0., -1., 0.], 250s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 250s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 250s Multiply array([0, 1, 1]) and array([ 0.9445, -0.3778, 0.7425]) 250s Multiply 6.283185307179586 and 0.3647 250s Multiply np.complex128(18.996156745326+0.034508894072416495j) and (-0.659896765266287+0.7513562797974679j) 250s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 250s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 250s Multiply 4.0 and 1.0 250s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 250s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 250s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 250s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 250s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 250s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 250s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 250s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 250s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 250s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 250s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 250s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 250s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 250s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 250s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 250s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 250s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 250s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 250s Multiply 4.0 and np.complex128(4.954241951340578+0.009j) 250s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 250s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 250s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 250s Multiply -1 and array([0, 1, 1]) 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 250s [0., 1., 0.], 250s [0., 0., 1.]]) 250s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 250s Multiply array([ 0., -1., -1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 250s [ 0.00045859, 0.00408395, -0.00178963], 250s [-0.00069666, -0.00178963, 0.03588662]]) 250s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply array([ 0.00023807, -0.00229432, -0.03409699]) and array([[1., 0., 0.], 250s [0., 1., 0.], 250s [0., 0., 1.]]) 250s Multiply array([ 0.00023807, -0.00229432, -0.03409699]) and array([0, 1, 1]) 250s Multiply np.complex128(19.816967805362314+0.036j) and 0.9642628955422949 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 250s Multiply array([[1., 0., 0.], 250s [0., 1., 0.], 250s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 250s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 250s Multiply array([0, 1, 1]) and array([0.4797, 0.7975, 0.5487]) 250s Multiply 6.283185307179586 and 1.3462 250s Multiply np.complex128(19.1087667568671+0.034713464239522616j) and (-0.5683033825403164+0.8228190963955776j) 250s Multiply -1 and array([0, 1, 1]) 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 250s [ 0., 1., 0.], 250s [ 0., 0., -1.]]) 250s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 250s Multiply array([ 0., -1., 1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 250s [ 0.00045859, 0.00408395, -0.00178963], 250s [-0.00069666, -0.00178963, 0.03588662]]) 250s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply array([-0.00115526, -0.00587358, 0.03767625]) and array([[-1., 0., 0.], 250s [ 0., 1., 0.], 250s [ 0., 0., -1.]]) 250s Multiply array([ 0.00115526, -0.00587358, -0.03767625]) and array([0, 1, 1]) 250s Multiply np.complex128(19.816967805362314+0.036j) and 0.9573848446048031 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 250s Multiply array([[-1., 0., 0.], 250s [ 0., 1., 0.], 250s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 250s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 250s Multiply array([0, 1, 1]) and array([ 0.0203, 1.2975, -0.5487]) 250s Multiply 6.283185307179586 and 0.7487999999999999 250s Multiply np.complex128(18.972464642875185+0.03446585440577291j) and (-0.00753975093035805-0.999971575673983j) 250s Multiply -1 and array([0, 1, 1]) 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 250s [ 0., -1., 0.], 250s [ 0., 0., -1.]]) 250s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 250s Multiply array([0., 1., 1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 250s [ 0.00045859, 0.00408395, -0.00178963], 250s [-0.00069666, -0.00178963, 0.03588662]]) 250s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply array([-0.00023807, 0.00229432, 0.03409699]) and array([[-1., 0., 0.], 250s [ 0., -1., 0.], 250s [ 0., 0., -1.]]) 250s Multiply array([ 0.00023807, -0.00229432, -0.03409699]) and array([0, 1, 1]) 250s Multiply np.complex128(19.816967805362314+0.036j) and 0.9642628955422949 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 250s Multiply array([[-1., 0., 0.], 250s [ 0., -1., 0.], 250s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 250s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 250s Multiply array([0, 1, 1]) and array([-0.4797, -0.7975, -0.5487]) 250s Multiply 6.283185307179586 and -1.3462 250s Multiply np.complex128(19.1087667568671+0.034713464239522616j) and (-0.5683033825403164-0.8228190963955776j) 250s Multiply -1 and array([0, 1, 1]) 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 250s [ 0., -1., 0.], 250s [ 0., 0., 1.]]) 250s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 250s Multiply array([ 0., 1., -1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 250s [ 0.00045859, 0.00408395, -0.00178963], 250s [-0.00069666, -0.00178963, 0.03588662]]) 250s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply array([ 0.00115526, 0.00587358, -0.03767625]) and array([[ 1., 0., 0.], 250s [ 0., -1., 0.], 250s [ 0., 0., 1.]]) 250s Multiply array([ 0.00115526, -0.00587358, -0.03767625]) and array([0, 1, 1]) 250s Multiply np.complex128(19.816967805362314+0.036j) and 0.9573848446048031 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 250s Multiply array([[ 1., 0., 0.], 250s [ 0., -1., 0.], 250s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 250s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 250s Multiply array([0, 1, 1]) and array([ 0.9797, -0.2975, 0.5487]) 250s Multiply 6.283185307179586 and 0.2512 250s Multiply np.complex128(18.972464642875185+0.03446585440577291j) and (-0.007539750930356917+0.999971575673983j) 250s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 250s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 250s Multiply 4.0 and 1.0 250s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 250s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 250s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 250s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 250s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 250s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 250s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 250s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 250s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 250s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 250s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 250s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 250s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 250s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 250s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 250s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 250s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 250s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 250s Multiply 4.0 and np.complex128(4.954241951340578+0.009j) 250s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 250s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 250s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 250s Multiply -1 and array([0, 1, 1]) 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 250s [0., 1., 0.], 250s [0., 0., 1.]]) 250s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 250s Multiply array([ 0., -1., -1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 250s [ 0.00076432, 0.0043981 , -0.00071585], 250s [ 0.00208999, -0.00071585, 0.02528376]]) 250s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply array([-0.00285431, -0.00368225, -0.0245679 ]) and array([[1., 0., 0.], 250s [0., 1., 0.], 250s [0., 0., 1.]]) 250s Multiply array([-0.00285431, -0.00368225, -0.0245679 ]) and array([0, 1, 1]) 250s Multiply np.complex128(19.816967805362314+0.036j) and 0.9721451540056394 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 250s Multiply array([[1., 0., 0.], 250s [0., 1., 0.], 250s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 250s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 250s Multiply array([0, 1, 1]) and array([0.4549, 0.6092, 0.2873]) 250s Multiply 6.283185307179586 and 0.8965 250s Multiply np.complex128(19.264969219068742+0.034997225544203016j) and (0.7958963466810155-0.6054329073810019j) 250s Multiply -1 and array([0, 1, 1]) 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 250s [ 0., 1., 0.], 250s [ 0., 0., -1.]]) 250s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 250s Multiply array([ 0., -1., 1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 250s [ 0.00076432, 0.0043981 , -0.00071585], 250s [ 0.00208999, -0.00071585, 0.02528376]]) 250s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply array([ 0.00132567, -0.00511395, 0.02599961]) and array([[-1., 0., 0.], 250s [ 0., 1., 0.], 250s [ 0., 0., -1.]]) 250s Multiply array([-0.00132567, -0.00511395, -0.02599961]) and array([0, 1, 1]) 250s Multiply np.complex128(19.816967805362314+0.036j) and 0.9693654859738761 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 250s Multiply array([[-1., 0., 0.], 250s [ 0., 1., 0.], 250s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 250s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 250s Multiply array([0, 1, 1]) and array([ 0.0451, 1.1092, -0.2873]) 250s Multiply 6.283185307179586 and 0.8219 250s Multiply np.complex128(19.209884627173697+0.03489715749505953j) and (0.43655056741874054-0.899679721949081j) 250s Multiply -1 and array([0, 1, 1]) 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 250s [ 0., -1., 0.], 250s [ 0., 0., -1.]]) 250s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 250s Multiply array([0., 1., 1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 250s [ 0.00076432, 0.0043981 , -0.00071585], 250s [ 0.00208999, -0.00071585, 0.02528376]]) 250s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply array([0.00285431, 0.00368225, 0.0245679 ]) and array([[-1., 0., 0.], 250s [ 0., -1., 0.], 250s [ 0., 0., -1.]]) 250s Multiply array([-0.00285431, -0.00368225, -0.0245679 ]) and array([0, 1, 1]) 250s Multiply np.complex128(19.816967805362314+0.036j) and 0.9721451540056394 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 250s Multiply array([[-1., 0., 0.], 250s [ 0., -1., 0.], 250s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 250s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 250s Multiply array([0, 1, 1]) and array([-0.4549, -0.6092, -0.2873]) 250s Multiply 6.283185307179586 and -0.8965 250s Multiply np.complex128(19.264969219068742+0.034997225544203016j) and (0.7958963466810155+0.6054329073810019j) 250s Multiply -1 and array([0, 1, 1]) 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 250s [ 0., -1., 0.], 250s [ 0., 0., 1.]]) 250s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 250s Multiply array([ 0., 1., -1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 250s [ 0.00076432, 0.0043981 , -0.00071585], 250s [ 0.00208999, -0.00071585, 0.02528376]]) 250s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply array([-0.00132567, 0.00511395, -0.02599961]) and array([[ 1., 0., 0.], 250s [ 0., -1., 0.], 250s [ 0., 0., 1.]]) 250s Multiply array([-0.00132567, -0.00511395, -0.02599961]) and array([0, 1, 1]) 250s Multiply np.complex128(19.816967805362314+0.036j) and 0.9693654859738761 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 250s Multiply array([[ 1., 0., 0.], 250s [ 0., -1., 0.], 250s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 250s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 250s Multiply array([0, 1, 1]) and array([ 0.9549, -0.1092, 0.2873]) 250s Multiply 6.283185307179586 and 0.17810000000000004 250s Multiply np.complex128(19.209884627173697+0.03489715749505953j) and (0.4365505674187404+0.8996797219490811j) 250s _space_group.multiplicity: is_value True provide_value True value 4 250s Function passed variables array([1, 1, 1]) {'o': np.float64(6.958571589938414), 'c': np.float64(4.798547239854071), 'h': np.float64(0.8009990954909061)} 250s names in cat = {'_atom_site.fract_z_su', '_atom_site.Cartn_y_su', '_atom_site.disorder_assembly', '_atom_site_aniso.B_23_su', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_y', '_atom_site_aniso.U_11_su', '_atom_site.label_component_2', '_atom_site_aniso.B_22', '_atom_site.calc_flag', '_atom_site_aniso.B_13_su', '_atom_site.label_component_6', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_12', '_atom_site_aniso.B_11_su', '_atom_site.Cartn_x_su', '_atom_site.refinement_flags_occupancy', '_atom_site.restraints', '_atom_site_aniso.U_11', '_atom_site.Cartn_z', '_atom_site_aniso.U_12_su', '_atom_site.adp_type', '_atom_site.Cartn_x', '_atom_site_aniso.B_22_su', '_atom_site.occupancy', '_atom_site_aniso.B_13', '_atom_site.Cartn_y', '_atom_site.label_component_1', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_12', '_atom_site_aniso.U_13_su', '_atom_site.label_component_4', '_atom_site.disorder_group', '_atom_site.U_iso_or_equiv', '_atom_site.type_symbol', '_atom_site.calc_attached_atom', '_atom_site.label', '_atom_site.Wyckoff_symbol', '_atom_site.refinement_flags', '_atom_site.constraints', '_atom_site.chemical_conn_number', '_atom_site.occupancy_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_23', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_23', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.U_23_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.matrix_B', '_atom_site.fract_x', '_atom_site.fract_x_su', '_atom_site_aniso.ratio', '_atom_site.site_symmetry_order', '_atom_site.B_iso_or_equiv', '_atom_site.fract_xyz', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_11', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_13', '_atom_site.tensor_beta', '_atom_site.label_component_3', '_atom_site_aniso.B_33', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.B_12_su', '_atom_site.fract_z', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_0', '_atom_site_aniso.U_22_su', '_atom_site.label_component_5', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Cartn_z_su', '_atom_site.refinement_flags_posn', '_atom_site.attached_hydrogens', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22', '_atom_site.description', '_atom_site.fract_y_su'} 250s names in cat -> ['_atom_site.site_symmetry_multiplicity', '_atom_site.fract_y', '_atom_site_aniso.U_11', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_12', '_atom_site.U_iso_or_equiv', '_atom_site.type_symbol', '_atom_site.label', '_atom_site_aniso.U_23', '_atom_site.fract_x', '_atom_site.fract_xyz', '_atom_site_aniso.U_13', '_atom_site.tensor_beta', '_atom_site.fract_z', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22'] 250s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 250s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 250s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 250s Multiply 4.0 and 1.0 250s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 250s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 250s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 250s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 250s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 250s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 250s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 250s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 250s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 250s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 250s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 250s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 250s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 250s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 250s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 250s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 250s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 250s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089, [0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], (0.047+0.032j)] 250s Multiply 4.0 and np.complex128(7.0055715899384134+0.032j) 250s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 250s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 250s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 250s Multiply -1 and array([1, 1, 1]) 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 250s [0., 1., 0.], 250s [0., 0., 1.]]) 250s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 250s Multiply array([-1., -1., -1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 250s [-0.00122291, 0.00518347, -0.00250548], 250s [ 0.00592163, -0.00250548, 0.03507102]]) 250s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply array([-0.00901295, -0.00145508, -0.03848716]) and array([[1., 0., 0.], 250s [0., 1., 0.], 250s [0., 0., 1.]]) 250s Multiply array([-0.00901295, -0.00145508, -0.03848716]) and array([1, 1, 1]) 250s Multiply np.complex128(28.022286359753654+0.128j) and 0.9522238003557777 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 250s Multiply array([[1., 0., 0.], 250s [0., 1., 0.], 250s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 250s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 250s Multiply array([1, 1, 1]) and array([0.5505, 0.6374, 0.1605]) 250s Multiply 6.283185307179586 and 1.3484 250s Multiply np.complex128(26.683488012142497+0.12188464644553955j) and (-0.5796225614451026+0.8148850754945867j) 250s Multiply -1 and array([1, 1, 1]) 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 250s [ 0., 1., 0.], 250s [ 0., 0., -1.]]) 250s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 250s Multiply array([ 1., -1., 1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 250s [-0.00122291, 0.00518347, -0.00250548], 250s [ 0.00592163, -0.00250548, 0.03507102]]) 250s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply array([ 0.01145877, -0.00891187, 0.04349813]) and array([[-1., 0., 0.], 250s [ 0., 1., 0.], 250s [ 0., 0., -1.]]) 250s Multiply array([-0.01145877, -0.00891187, -0.04349813]) and array([1, 1, 1]) 250s Multiply np.complex128(28.022286359753654+0.128j) and 0.9381280943508415 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 250s Multiply array([[-1., 0., 0.], 250s [ 0., 1., 0.], 250s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 250s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 250s Multiply array([1, 1, 1]) and array([-0.0505, 1.1374, -0.1605]) 250s Multiply 6.283185307179586 and 0.9264 250s Multiply np.complex128(26.288494102029276+0.12008039607690772j) and (0.8949655099049149-0.4461353338177058j) 250s Multiply -1 and array([1, 1, 1]) 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 250s [ 0., -1., 0.], 250s [ 0., 0., -1.]]) 250s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 250s Multiply array([1., 1., 1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 250s [-0.00122291, 0.00518347, -0.00250548], 250s [ 0.00592163, -0.00250548, 0.03507102]]) 250s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply array([0.00901295, 0.00145508, 0.03848716]) and array([[-1., 0., 0.], 250s [ 0., -1., 0.], 250s [ 0., 0., -1.]]) 250s Multiply array([-0.00901295, -0.00145508, -0.03848716]) and array([1, 1, 1]) 250s Multiply np.complex128(28.022286359753654+0.128j) and 0.9522238003557777 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 250s Multiply array([[-1., 0., 0.], 250s [ 0., -1., 0.], 250s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 250s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 250s Multiply array([1, 1, 1]) and array([-0.5505, -0.6374, -0.1605]) 250s Multiply 6.283185307179586 and -1.3484 250s Multiply np.complex128(26.683488012142497+0.12188464644553955j) and (-0.5796225614451026-0.8148850754945867j) 250s Multiply -1 and array([1, 1, 1]) 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 250s [ 0., -1., 0.], 250s [ 0., 0., 1.]]) 250s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 250s Multiply array([-1., 1., -1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 250s [-0.00122291, 0.00518347, -0.00250548], 250s [ 0.00592163, -0.00250548, 0.03507102]]) 250s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply array([-0.01145877, 0.00891187, -0.04349813]) and array([[ 1., 0., 0.], 250s [ 0., -1., 0.], 250s [ 0., 0., 1.]]) 250s Multiply array([-0.01145877, -0.00891187, -0.04349813]) and array([1, 1, 1]) 250s Multiply np.complex128(28.022286359753654+0.128j) and 0.9381280943508415 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 250s Multiply array([[ 1., 0., 0.], 250s [ 0., -1., 0.], 250s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 250s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 250s Multiply array([1, 1, 1]) and array([ 1.0505, -0.1374, 0.1605]) 250s Multiply 6.283185307179586 and 1.0736 250s Multiply np.complex128(26.288494102029276+0.12008039607690772j) and (0.8949655099049146+0.4461353338177062j) 250s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 250s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 250s Multiply 4.0 and 1.0 250s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 250s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 250s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 250s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 250s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 250s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 250s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 250s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 250s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 250s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 250s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 250s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 250s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 250s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 250s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 250s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 250s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 250s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089, [0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], (0.047+0.032j)] 250s Multiply 4.0 and np.complex128(7.0055715899384134+0.032j) 250s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 250s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 250s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 250s Multiply -1 and array([1, 1, 1]) 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 250s [0., 1., 0.], 250s [0., 0., 1.]]) 250s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 250s Multiply array([-1., -1., -1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 250s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 250s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 250s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply array([-0.00507643, -0.00518347, -0.0270821 ]) and array([[1., 0., 0.], 250s [0., 1., 0.], 250s [0., 0., 1.]]) 250s Multiply array([-0.00507643, -0.00518347, -0.0270821 ]) and array([1, 1, 1]) 250s Multiply np.complex128(28.022286359753654+0.128j) and 0.9633466116313109 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 250s Multiply array([[1., 0., 0.], 250s [0., 1., 0.], 250s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 250s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 250s Multiply array([1, 1, 1]) and array([0.4009, 0.5162, 0.229 ]) 250s Multiply 6.283185307179586 and 1.1461000000000001 250s Multiply np.complex128(26.995174614830983+0.12330836628880779j) and (0.6074312988461205+0.7943722157667117j) 250s Multiply -1 and array([1, 1, 1]) 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 250s [ 0., 1., 0.], 250s [ 0., 0., -1.]]) 250s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 250s Multiply array([ 1., -1., 1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 250s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 250s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 250s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply array([ 0.00507643, -0.00518347, 0.0270821 ]) and array([[-1., 0., 0.], 250s [ 0., 1., 0.], 250s [ 0., 0., -1.]]) 250s Multiply array([-0.00507643, -0.00518347, -0.0270821 ]) and array([1, 1, 1]) 250s Multiply np.complex128(28.022286359753654+0.128j) and 0.9633466116313109 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 250s Multiply array([[-1., 0., 0.], 250s [ 0., 1., 0.], 250s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 250s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 250s Multiply array([1, 1, 1]) and array([ 0.0991, 1.0162, -0.229 ]) 250s Multiply 6.283185307179586 and 0.8863 250s Multiply np.complex128(26.995174614830983+0.12330836628880779j) and (0.755487675046343-0.6551628597937091j) 250s Multiply -1 and array([1, 1, 1]) 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 250s [ 0., -1., 0.], 250s [ 0., 0., -1.]]) 250s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 250s Multiply array([1., 1., 1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 250s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 250s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 250s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply array([0.00507643, 0.00518347, 0.0270821 ]) and array([[-1., 0., 0.], 250s [ 0., -1., 0.], 250s [ 0., 0., -1.]]) 250s Multiply array([-0.00507643, -0.00518347, -0.0270821 ]) and array([1, 1, 1]) 250s Multiply np.complex128(28.022286359753654+0.128j) and 0.9633466116313109 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 250s Multiply array([[-1., 0., 0.], 250s [ 0., -1., 0.], 250s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 250s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 250s Multiply array([1, 1, 1]) and array([-0.4009, -0.5162, -0.229 ]) 250s Multiply 6.283185307179586 and -1.1461000000000001 250s Multiply np.complex128(26.995174614830983+0.12330836628880779j) and (0.6074312988461205-0.7943722157667117j) 250s Multiply -1 and array([1, 1, 1]) 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 250s [ 0., -1., 0.], 250s [ 0., 0., 1.]]) 250s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 250s Multiply array([-1., 1., -1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 250s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 250s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 250s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply array([-0.00507643, 0.00518347, -0.0270821 ]) and array([[ 1., 0., 0.], 250s [ 0., -1., 0.], 250s [ 0., 0., 1.]]) 250s Multiply array([-0.00507643, -0.00518347, -0.0270821 ]) and array([1, 1, 1]) 250s Multiply np.complex128(28.022286359753654+0.128j) and 0.9633466116313109 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 250s Multiply array([[ 1., 0., 0.], 250s [ 0., -1., 0.], 250s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 250s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 250s Multiply array([1, 1, 1]) and array([ 0.9009, -0.0162, 0.229 ]) 250s Multiply 6.283185307179586 and 1.1137000000000001 250s Multiply np.complex128(26.995174614830983+0.12330836628880779j) and (0.7554876750463427+0.6551628597937094j) 250s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 250s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 250s Multiply 4.0 and 1.0 250s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 250s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 250s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 250s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 250s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 250s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 250s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 250s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 250s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 250s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 250s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 250s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 250s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 250s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 250s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 250s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 250s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 250s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089, [0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], (0.047+0.032j)] 250s Multiply 4.0 and np.complex128(7.0055715899384134+0.032j) 250s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 250s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 250s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 250s Multiply -1 and array([1, 1, 1]) 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 250s [0., 1., 0.], 250s [0., 0., 1.]]) 250s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 250s Multiply array([-1., -1., -1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 250s [-0.00045859, 0.00518347, -0.00250548], 250s [ 0.00626996, -0.00250548, 0.05219872]]) 250s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply array([-0.01072066, -0.0022194 , -0.0559632 ]) and array([[1., 0., 0.], 250s [0., 1., 0.], 250s [0., 0., 1.]]) 250s Multiply array([-0.01072066, -0.0022194 , -0.0559632 ]) and array([1, 1, 1]) 250s Multiply np.complex128(28.022286359753654+0.128j) and 0.9334169705230049 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 250s Multiply array([[1., 0., 0.], 250s [0., 1., 0.], 250s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 250s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 250s Multiply array([1, 1, 1]) and array([0.2501, 0.5707, 0.6014]) 250s Multiply 6.283185307179586 and 1.4222000000000001 250s Multiply np.complex128(26.156477641049378+0.11947737222694463j) and (-0.8828820336562603+0.4695948409501387j) 250s Multiply -1 and array([1, 1, 1]) 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 250s [ 0., 1., 0.], 250s [ 0., 0., -1.]]) 250s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 250s Multiply array([ 1., -1., 1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 250s [-0.00045859, 0.00518347, -0.00250548], 250s [ 0.00626996, -0.00250548, 0.05219872]]) 250s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply array([ 0.01163785, -0.00814755, 0.06097417]) and array([[-1., 0., 0.], 250s [ 0., 1., 0.], 250s [ 0., 0., -1.]]) 250s Multiply array([-0.01163785, -0.00814755, -0.06097417]) and array([1, 1, 1]) 250s Multiply np.complex128(28.022286359753654+0.128j) and 0.9224154421721962 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 250s Multiply array([[-1., 0., 0.], 250s [ 0., 1., 0.], 250s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 250s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 250s Multiply array([1, 1, 1]) and array([ 0.2499, 1.0707, -0.6014]) 250s Multiply 6.283185307179586 and 0.7192 250s Multiply np.complex128(25.848189663208068+0.11806917659804111j) and (-0.192316440849983-0.9813329641761734j) 250s Multiply -1 and array([1, 1, 1]) 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 250s [ 0., -1., 0.], 250s [ 0., 0., -1.]]) 250s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 250s Multiply array([1., 1., 1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 250s [-0.00045859, 0.00518347, -0.00250548], 250s [ 0.00626996, -0.00250548, 0.05219872]]) 250s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply array([0.01072066, 0.0022194 , 0.0559632 ]) and array([[-1., 0., 0.], 250s [ 0., -1., 0.], 250s [ 0., 0., -1.]]) 250s Multiply array([-0.01072066, -0.0022194 , -0.0559632 ]) and array([1, 1, 1]) 250s Multiply np.complex128(28.022286359753654+0.128j) and 0.9334169705230049 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 250s Multiply array([[-1., 0., 0.], 250s [ 0., -1., 0.], 250s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 250s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 250s Multiply array([1, 1, 1]) and array([-0.2501, -0.5707, -0.6014]) 250s Multiply 6.283185307179586 and -1.4222000000000001 250s Multiply np.complex128(26.156477641049378+0.11947737222694463j) and (-0.8828820336562603-0.4695948409501387j) 250s Multiply -1 and array([1, 1, 1]) 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 250s [ 0., -1., 0.], 250s [ 0., 0., 1.]]) 250s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 250s Multiply array([-1., 1., -1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 250s [-0.00045859, 0.00518347, -0.00250548], 250s [ 0.00626996, -0.00250548, 0.05219872]]) 250s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply array([-0.01163785, 0.00814755, -0.06097417]) and array([[ 1., 0., 0.], 250s [ 0., -1., 0.], 250s [ 0., 0., 1.]]) 250s Multiply array([-0.01163785, -0.00814755, -0.06097417]) and array([1, 1, 1]) 250s Multiply np.complex128(28.022286359753654+0.128j) and 0.9224154421721962 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 250s Multiply array([[ 1., 0., 0.], 250s [ 0., -1., 0.], 250s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 250s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 250s Multiply array([1, 1, 1]) and array([ 0.7501, -0.0707, 0.6014]) 250s Multiply 6.283185307179586 and 1.2808000000000002 250s Multiply np.complex128(25.848189663208068+0.11806917659804111j) and (-0.19231644084998428+0.9813329641761732j) 250s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 250s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 250s Multiply 4.0 and 1.0 250s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 250s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 250s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 250s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 250s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 250s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 250s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 250s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 250s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 250s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 250s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 250s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 250s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 250s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 250s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 250s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 250s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 250s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 250s Multiply 4.0 and np.complex128(4.815547239854071+0.009j) 250s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 250s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 250s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 250s Multiply -1 and array([1, 1, 1]) 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 250s [0., 1., 0.], 250s [0., 0., 1.]]) 250s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 250s Multiply array([-1., -1., -1.]) and array([[ 0.00416546, 0. , 0.00174166], 250s [ 0. , 0.0056547 , -0.0014317 ], 250s [ 0.00174166, -0.0014317 , 0.01875892]]) 250s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply array([-0.00590712, -0.00422299, -0.01906887]) and array([[1., 0., 0.], 250s [0., 1., 0.], 250s [0., 0., 1.]]) 250s Multiply array([-0.00590712, -0.00422299, -0.01906887]) and array([1, 1, 1]) 250s Multiply np.complex128(19.262188959416285+0.036j) and 0.9712231909188231 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 250s Multiply array([[1., 0., 0.], 250s [0., 1., 0.], 250s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 250s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 250s Multiply array([1, 1, 1]) and array([0.417 , 0.693 , 0.4954]) 250s Multiply 6.283185307179586 and 1.6054 250s Multiply np.complex128(18.70788462524561+0.03496403487307763j) and (-0.7886121150354395-0.6148909919809614j) 250s Multiply -1 and array([1, 1, 1]) 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 250s [ 0., 1., 0.], 250s [ 0., 0., -1.]]) 250s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 250s Multiply array([ 1., -1., 1.]) and array([[ 0.00416546, 0. , 0.00174166], 250s [ 0. , 0.0056547 , -0.0014317 ], 250s [ 0.00174166, -0.0014317 , 0.01875892]]) 250s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply array([ 0.00590712, -0.0070864 , 0.02193228]) and array([[-1., 0., 0.], 250s [ 0., 1., 0.], 250s [ 0., 0., -1.]]) 250s Multiply array([-0.00590712, -0.0070864 , -0.02193228]) and array([1, 1, 1]) 250s Multiply np.complex128(19.262188959416285+0.036j) and 0.965677067624235 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 250s Multiply array([[-1., 0., 0.], 250s [ 0., 1., 0.], 250s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 250s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 250s Multiply array([1, 1, 1]) and array([ 0.083 , 1.193 , -0.4954]) 250s Multiply 6.283185307179586 and 0.7806 250s Multiply np.complex128(18.601054150353033+0.03476437443447246j) and (0.1910831099551943-0.9815738612503142j) 250s Multiply -1 and array([1, 1, 1]) 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 250s [ 0., -1., 0.], 250s [ 0., 0., -1.]]) 250s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 250s Multiply array([1., 1., 1.]) and array([[ 0.00416546, 0. , 0.00174166], 250s [ 0. , 0.0056547 , -0.0014317 ], 250s [ 0.00174166, -0.0014317 , 0.01875892]]) 250s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply array([0.00590712, 0.00422299, 0.01906887]) and array([[-1., 0., 0.], 250s [ 0., -1., 0.], 250s [ 0., 0., -1.]]) 250s Multiply array([-0.00590712, -0.00422299, -0.01906887]) and array([1, 1, 1]) 250s Multiply np.complex128(19.262188959416285+0.036j) and 0.9712231909188231 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 250s Multiply array([[-1., 0., 0.], 250s [ 0., -1., 0.], 250s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 250s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 250s Multiply array([1, 1, 1]) and array([-0.417 , -0.693 , -0.4954]) 250s Multiply 6.283185307179586 and -1.6054 250s Multiply np.complex128(18.70788462524561+0.03496403487307763j) and (-0.7886121150354395+0.6148909919809614j) 250s Multiply -1 and array([1, 1, 1]) 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 250s [ 0., -1., 0.], 250s [ 0., 0., 1.]]) 250s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 250s Multiply array([-1., 1., -1.]) and array([[ 0.00416546, 0. , 0.00174166], 250s [ 0. , 0.0056547 , -0.0014317 ], 250s [ 0.00174166, -0.0014317 , 0.01875892]]) 250s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply array([-0.00590712, 0.0070864 , -0.02193228]) and array([[ 1., 0., 0.], 250s [ 0., -1., 0.], 250s [ 0., 0., 1.]]) 250s Multiply array([-0.00590712, -0.0070864 , -0.02193228]) and array([1, 1, 1]) 250s Multiply np.complex128(19.262188959416285+0.036j) and 0.965677067624235 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 250s Multiply array([[ 1., 0., 0.], 250s [ 0., -1., 0.], 250s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 250s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 250s Multiply array([1, 1, 1]) and array([ 0.917 , -0.193 , 0.4954]) 250s Multiply 6.283185307179586 and 1.2194 250s Multiply np.complex128(18.601054150353033+0.03476437443447246j) and (0.19108310995519479+0.9815738612503141j) 250s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 250s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 250s Multiply 4.0 and 1.0 250s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 250s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 250s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 250s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 250s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 250s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 250s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 250s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 250s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 250s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 250s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 250s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 250s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 250s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 250s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 250s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 250s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 250s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 250s Multiply 4.0 and np.complex128(4.815547239854071+0.009j) 250s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 250s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 250s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 250s Multiply -1 and array([1, 1, 1]) 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 250s [0., 1., 0.], 250s [0., 0., 1.]]) 250s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 250s Multiply array([-1., -1., -1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 250s [ 0.00045859, 0.0050264 , -0.00250548], 250s [ 0.00104499, -0.00250548, 0.02854618]]) 250s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply array([-0.00552028, -0.00297951, -0.02708569]) and array([[1., 0., 0.], 250s [0., 1., 0.], 250s [0., 0., 1.]]) 250s Multiply array([-0.00552028, -0.00297951, -0.02708569]) and array([1, 1, 1]) 250s Multiply np.complex128(19.262188959416285+0.036j) and 0.9650402414561352 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 250s Multiply array([[1., 0., 0.], 250s [0., 1., 0.], 250s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 250s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 250s Multiply array([1, 1, 1]) and array([0.3145, 0.6704, 0.6425]) 250s Multiply 6.283185307179586 and 1.6274 250s Multiply np.complex128(18.588787484368794+0.034741448692420865j) and (-0.6963638712552319-0.7176889011336506j) 250s Multiply -1 and array([1, 1, 1]) 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 250s [ 0., 1., 0.], 250s [ 0., 0., -1.]]) 250s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 250s Multiply array([ 1., -1., 1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 250s [ 0.00045859, 0.0050264 , -0.00250548], 250s [ 0.00104499, -0.00250548, 0.02854618]]) 250s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply array([ 0.0046031 , -0.00707329, 0.03209665]) and array([[-1., 0., 0.], 250s [ 0., 1., 0.], 250s [ 0., 0., -1.]]) 250s Multiply array([-0.0046031 , -0.00707329, -0.03209665]) and array([1, 1, 1]) 250s Multiply np.complex128(19.262188959416285+0.036j) and 0.9571711735006312 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 250s Multiply array([[-1., 0., 0.], 250s [ 0., 1., 0.], 250s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 250s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 250s Multiply array([1, 1, 1]) and array([ 0.1855, 1.1704, -0.6425]) 250s Multiply 6.283185307179586 and 0.7133999999999999 250s Multiply np.complex128(18.43721201047539+0.034458162246022724j) and (-0.22794303831220783-0.9736744688472628j) 250s Multiply -1 and array([1, 1, 1]) 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 250s [ 0., -1., 0.], 250s [ 0., 0., -1.]]) 250s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 250s Multiply array([1., 1., 1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 250s [ 0.00045859, 0.0050264 , -0.00250548], 250s [ 0.00104499, -0.00250548, 0.02854618]]) 250s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply array([0.00552028, 0.00297951, 0.02708569]) and array([[-1., 0., 0.], 250s [ 0., -1., 0.], 250s [ 0., 0., -1.]]) 250s Multiply array([-0.00552028, -0.00297951, -0.02708569]) and array([1, 1, 1]) 250s Multiply np.complex128(19.262188959416285+0.036j) and 0.9650402414561352 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 250s Multiply array([[-1., 0., 0.], 250s [ 0., -1., 0.], 250s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 250s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 250s Multiply array([1, 1, 1]) and array([-0.3145, -0.6704, -0.6425]) 250s Multiply 6.283185307179586 and -1.6274 250s Multiply np.complex128(18.588787484368794+0.034741448692420865j) and (-0.6963638712552319+0.7176889011336506j) 250s Multiply -1 and array([1, 1, 1]) 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 250s [ 0., -1., 0.], 250s [ 0., 0., 1.]]) 250s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 250s Multiply array([-1., 1., -1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 250s [ 0.00045859, 0.0050264 , -0.00250548], 250s [ 0.00104499, -0.00250548, 0.02854618]]) 250s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply array([-0.0046031 , 0.00707329, -0.03209665]) and array([[ 1., 0., 0.], 250s [ 0., -1., 0.], 250s [ 0., 0., 1.]]) 250s Multiply array([-0.0046031 , -0.00707329, -0.03209665]) and array([1, 1, 1]) 250s Multiply np.complex128(19.262188959416285+0.036j) and 0.9571711735006312 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 250s Multiply array([[ 1., 0., 0.], 250s [ 0., -1., 0.], 250s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 250s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 250s Multiply array([1, 1, 1]) and array([ 0.8145, -0.1704, 0.6425]) 250s Multiply 6.283185307179586 and 1.2866 250s Multiply np.complex128(18.43721201047539+0.034458162246022724j) and (-0.2279430383122065+0.9736744688472632j) 250s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 250s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 250s Multiply 4.0 and 1.0 250s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 250s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 250s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 250s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 250s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 250s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 250s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 250s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 250s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 250s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 250s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 250s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 250s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 250s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 250s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 250s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 250s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 250s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 250s Multiply 4.0 and np.complex128(4.815547239854071+0.009j) 250s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 250s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 250s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 250s Multiply -1 and array([1, 1, 1]) 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 250s [0., 1., 0.], 250s [0., 0., 1.]]) 250s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 250s Multiply array([-1., -1., -1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 250s [ 0.00168151, 0.00644007, -0.00357926], 250s [ 0.00104499, -0.00357926, 0.02854618]]) 250s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply array([-0.00927223, -0.00454232, -0.02601191]) and array([[1., 0., 0.], 250s [0., 1., 0.], 250s [0., 0., 1.]]) 250s Multiply array([-0.00927223, -0.00454232, -0.02601191]) and array([1, 1, 1]) 250s Multiply np.complex128(19.262188959416285+0.036j) and 0.9609561941448496 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 250s Multiply array([[1., 0., 0.], 250s [0., 1., 0.], 250s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 250s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 250s Multiply array([1, 1, 1]) and array([0.2789, 0.7488, 0.8378]) 250s Multiply 6.283185307179586 and 1.8655 250s Multiply np.complex128(18.510119793339612+0.034594422989214585j) and (0.6636651414324576-0.7480297989033833j) 250s Multiply -1 and array([1, 1, 1]) 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 250s [ 0., 1., 0.], 250s [ 0., 0., -1.]]) 250s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 250s Multiply array([ 1., -1., 1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 250s [ 0.00168151, 0.00644007, -0.00357926], 250s [ 0.00104499, -0.00357926, 0.02854618]]) 250s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply array([ 0.00590921, -0.00833783, 0.03317043]) and array([[-1., 0., 0.], 250s [ 0., 1., 0.], 250s [ 0., 0., -1.]]) 250s Multiply array([-0.00590921, -0.00833783, -0.03317043]) and array([1, 1, 1]) 250s Multiply np.complex128(19.262188959416285+0.036j) and 0.9536891756048913 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 250s Multiply array([[-1., 0., 0.], 250s [ 0., 1., 0.], 250s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 250s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 250s Multiply array([1, 1, 1]) and array([ 0.2211, 1.2488, -0.8378]) 250s Multiply 6.283185307179586 and 0.6321000000000002 250s Multiply np.complex128(18.370141109051357+0.03433281032177608j) and (-0.6748692816878812-0.7379372958687502j) 250s Multiply -1 and array([1, 1, 1]) 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 250s [ 0., -1., 0.], 250s [ 0., 0., -1.]]) 250s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 250s Multiply array([1., 1., 1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 250s [ 0.00168151, 0.00644007, -0.00357926], 250s [ 0.00104499, -0.00357926, 0.02854618]]) 250s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply array([0.00927223, 0.00454232, 0.02601191]) and array([[-1., 0., 0.], 250s [ 0., -1., 0.], 250s [ 0., 0., -1.]]) 250s Multiply array([-0.00927223, -0.00454232, -0.02601191]) and array([1, 1, 1]) 250s Multiply np.complex128(19.262188959416285+0.036j) and 0.9609561941448496 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 250s Multiply array([[-1., 0., 0.], 250s [ 0., -1., 0.], 250s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 250s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 250s Multiply array([1, 1, 1]) and array([-0.2789, -0.7488, -0.8378]) 250s Multiply 6.283185307179586 and -1.8655 250s Multiply np.complex128(18.510119793339612+0.034594422989214585j) and (0.6636651414324576+0.7480297989033833j) 250s Multiply -1 and array([1, 1, 1]) 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 250s [ 0., -1., 0.], 250s [ 0., 0., 1.]]) 250s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 250s Multiply array([-1., 1., -1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 250s [ 0.00168151, 0.00644007, -0.00357926], 250s [ 0.00104499, -0.00357926, 0.02854618]]) 250s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply array([-0.00590921, 0.00833783, -0.03317043]) and array([[ 1., 0., 0.], 250s [ 0., -1., 0.], 250s [ 0., 0., 1.]]) 250s Multiply array([-0.00590921, -0.00833783, -0.03317043]) and array([1, 1, 1]) 250s Multiply np.complex128(19.262188959416285+0.036j) and 0.9536891756048913 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 250s Multiply array([[ 1., 0., 0.], 250s [ 0., -1., 0.], 250s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 250s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 250s Multiply array([1, 1, 1]) and array([ 0.7789, -0.2488, 0.8378]) 250s Multiply 6.283185307179586 and 1.3679 250s Multiply np.complex128(18.370141109051357+0.03433281032177608j) and (-0.6748692816878811+0.7379372958687502j) 250s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 250s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 250s Multiply 4.0 and 1.0 250s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 250s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 250s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 250s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 250s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 250s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 250s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 250s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 250s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 250s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 250s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 250s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 250s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 250s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 250s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 250s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 250s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 250s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 250s Multiply 4.0 and np.complex128(4.815547239854071+0.009j) 250s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 250s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 250s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 250s Multiply -1 and array([1, 1, 1]) 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 250s [0., 1., 0.], 250s [0., 0., 1.]]) 250s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 250s Multiply array([-1., -1., -1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 250s [ 0.0021401 , 0.00534055, -0.00357926], 250s [-0.00208999, -0.00357926, 0.03670223]]) 250s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply array([-0.0085298 , -0.00390139, -0.03103298]) and array([[1., 0., 0.], 250s [0., 1., 0.], 250s [0., 0., 1.]]) 250s Multiply array([-0.0085298 , -0.00390139, -0.03103298]) and array([1, 1, 1]) 250s Multiply np.complex128(19.262188959416285+0.036j) and 0.9574668627857501 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 250s Multiply array([[1., 0., 0.], 250s [0., 1., 0.], 250s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 250s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 250s Multiply array([1, 1, 1]) and array([0.3417, 0.8529, 0.8859]) 250s Multiply 6.283185307179586 and 2.0805 250s Multiply np.complex128(18.442907633358622+0.034468807060287j) and (0.8747888843334536+0.4845042908443964j) 250s Multiply -1 and array([1, 1, 1]) 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 250s [ 0., 1., 0.], 250s [ 0., 0., -1.]]) 250s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 250s Multiply array([ 1., -1., 1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 250s [ 0.0021401 , 0.00534055, -0.00357926], 250s [-0.00208999, -0.00357926, 0.03670223]]) 250s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply array([ 0.0042496 , -0.00677971, 0.0381915 ]) and array([[-1., 0., 0.], 250s [ 0., 1., 0.], 250s [ 0., 0., -1.]]) 250s Multiply array([-0.0042496 , -0.00677971, -0.0381915 ]) and array([1, 1, 1]) 250s Multiply np.complex128(19.262188959416285+0.036j) and 0.9519708993087251 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 250s Multiply array([[-1., 0., 0.], 250s [ 0., 1., 0.], 250s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 250s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 250s Multiply array([1, 1, 1]) and array([ 0.1583, 1.3529, -0.8859]) 250s Multiply 6.283185307179586 and 0.6253000000000001 250s Multiply np.complex128(18.337043346350118+0.0342709523751141j) and (-0.7057726608992066-0.7084383890835204j) 250s Multiply -1 and array([1, 1, 1]) 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 250s [ 0., -1., 0.], 250s [ 0., 0., -1.]]) 250s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 250s Multiply array([1., 1., 1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 250s [ 0.0021401 , 0.00534055, -0.00357926], 250s [-0.00208999, -0.00357926, 0.03670223]]) 250s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply array([0.0085298 , 0.00390139, 0.03103298]) and array([[-1., 0., 0.], 250s [ 0., -1., 0.], 250s [ 0., 0., -1.]]) 250s Multiply array([-0.0085298 , -0.00390139, -0.03103298]) and array([1, 1, 1]) 250s Multiply np.complex128(19.262188959416285+0.036j) and 0.9574668627857501 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 250s Multiply array([[-1., 0., 0.], 250s [ 0., -1., 0.], 250s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 250s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 250s Multiply array([1, 1, 1]) and array([-0.3417, -0.8529, -0.8859]) 250s Multiply 6.283185307179586 and -2.0805 250s Multiply np.complex128(18.442907633358622+0.034468807060287j) and (0.8747888843334536-0.4845042908443964j) 250s Multiply -1 and array([1, 1, 1]) 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 250s [ 0., -1., 0.], 250s [ 0., 0., 1.]]) 250s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 250s Multiply array([-1., 1., -1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 250s [ 0.0021401 , 0.00534055, -0.00357926], 250s [-0.00208999, -0.00357926, 0.03670223]]) 250s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply array([-0.0042496 , 0.00677971, -0.0381915 ]) and array([[ 1., 0., 0.], 250s [ 0., -1., 0.], 250s [ 0., 0., 1.]]) 250s Multiply array([-0.0042496 , -0.00677971, -0.0381915 ]) and array([1, 1, 1]) 250s Multiply np.complex128(19.262188959416285+0.036j) and 0.9519708993087251 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 250s Multiply array([[ 1., 0., 0.], 250s [ 0., -1., 0.], 250s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 250s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 250s Multiply array([1, 1, 1]) and array([ 0.8417, -0.3529, 0.8859]) 250s Multiply 6.283185307179586 and 1.3747 250s Multiply np.complex128(18.337043346350118+0.0342709523751141j) and (-0.7057726608992063+0.7084383890835207j) 250s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 250s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 250s Multiply 4.0 and 1.0 250s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 250s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 250s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 250s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 250s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 250s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 250s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 250s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 250s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 250s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 250s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 250s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 250s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 250s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 250s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 250s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 250s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 250s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 250s Multiply 4.0 and np.complex128(4.815547239854071+0.009j) 250s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 250s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 250s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 250s Multiply -1 and array([1, 1, 1]) 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 250s [0., 1., 0.], 250s [0., 0., 1.]]) 250s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 250s Multiply array([-1., -1., -1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 250s [ 0.00168151, 0.00659715, -0.00357926], 250s [-0.00069666, -0.00357926, 0.02854618]]) 250s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply array([-0.00946453, -0.0046994 , -0.02427025]) and array([[1., 0., 0.], 250s [0., 1., 0.], 250s [0., 0., 1.]]) 250s Multiply array([-0.00946453, -0.0046994 , -0.02427025]) and array([1, 1, 1]) 250s Multiply np.complex128(19.262188959416285+0.036j) and 0.9622950399164023 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 250s Multiply array([[1., 0., 0.], 250s [0., 1., 0.], 250s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 250s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 250s Multiply array([1, 1, 1]) and array([0.4445, 0.8778, 0.7425]) 250s Multiply 6.283185307179586 and 2.0648 250s Multiply np.complex128(18.535908893578778+0.03464262143699048j) and (0.9182529716809622+0.39599429288700866j) 250s Multiply -1 and array([1, 1, 1]) 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 250s [ 0., 1., 0.], 250s [ 0., 0., -1.]]) 250s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 250s Multiply array([ 1., -1., 1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 250s [ 0.00168151, 0.00659715, -0.00357926], 250s [-0.00069666, -0.00357926, 0.02854618]]) 250s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply array([ 0.00610152, -0.0084949 , 0.03142877]) and array([[-1., 0., 0.], 250s [ 0., 1., 0.], 250s [ 0., 0., -1.]]) 250s Multiply array([-0.00610152, -0.0084949 , -0.03142877]) and array([1, 1, 1]) 250s Multiply np.complex128(19.262188959416285+0.036j) and 0.9550178966516092 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 250s Multiply array([[-1., 0., 0.], 250s [ 0., 1., 0.], 250s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 250s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 250s Multiply array([1, 1, 1]) and array([ 0.0555, 1.3778, -0.7425]) 250s Multiply 6.283185307179586 and 0.6908 250s Multiply np.complex128(18.395735184927588+0.03438064427945793j) and (-0.36344635545896103-0.9316151279920257j) 250s Multiply -1 and array([1, 1, 1]) 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 250s [ 0., -1., 0.], 250s [ 0., 0., -1.]]) 250s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 250s Multiply array([1., 1., 1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 250s [ 0.00168151, 0.00659715, -0.00357926], 250s [-0.00069666, -0.00357926, 0.02854618]]) 250s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply array([0.00946453, 0.0046994 , 0.02427025]) and array([[-1., 0., 0.], 250s [ 0., -1., 0.], 250s [ 0., 0., -1.]]) 250s Multiply array([-0.00946453, -0.0046994 , -0.02427025]) and array([1, 1, 1]) 250s Multiply np.complex128(19.262188959416285+0.036j) and 0.9622950399164023 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 250s Multiply array([[-1., 0., 0.], 250s [ 0., -1., 0.], 250s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 250s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 250s Multiply array([1, 1, 1]) and array([-0.4445, -0.8778, -0.7425]) 250s Multiply 6.283185307179586 and -2.0648 250s Multiply np.complex128(18.535908893578778+0.03464262143699048j) and (0.9182529716809622-0.39599429288700866j) 250s Multiply -1 and array([1, 1, 1]) 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 250s [ 0., -1., 0.], 250s [ 0., 0., 1.]]) 250s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 250s Multiply array([-1., 1., -1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 250s [ 0.00168151, 0.00659715, -0.00357926], 250s [-0.00069666, -0.00357926, 0.02854618]]) 250s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply array([-0.00610152, 0.0084949 , -0.03142877]) and array([[ 1., 0., 0.], 250s [ 0., -1., 0.], 250s [ 0., 0., 1.]]) 250s Multiply array([-0.00610152, -0.0084949 , -0.03142877]) and array([1, 1, 1]) 250s Multiply np.complex128(19.262188959416285+0.036j) and 0.9550178966516092 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 250s Multiply array([[ 1., 0., 0.], 250s [ 0., -1., 0.], 250s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 250s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 250s Multiply array([1, 1, 1]) and array([ 0.9445, -0.3778, 0.7425]) 250s Multiply 6.283185307179586 and 1.3092000000000001 250s Multiply np.complex128(18.395735184927588+0.03438064427945793j) and (-0.3634463554589606+0.931615127992026j) 250s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 250s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 250s Multiply 4.0 and 1.0 250s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 250s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 250s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 250s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 250s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 250s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 250s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 250s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 250s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 250s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 250s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 250s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 250s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 250s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 250s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 250s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 250s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 250s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 250s Multiply 4.0 and np.complex128(4.815547239854071+0.009j) 250s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 250s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 250s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 250s Multiply -1 and array([1, 1, 1]) 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 250s [0., 1., 0.], 250s [0., 0., 1.]]) 250s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 250s Multiply array([-1., -1., -1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 250s [ 0.00045859, 0.00408395, -0.00178963], 250s [-0.00069666, -0.00178963, 0.03588662]]) 250s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply array([-0.00630766, -0.00275291, -0.03340033]) and array([[1., 0., 0.], 250s [0., 1., 0.], 250s [0., 0., 1.]]) 250s Multiply array([-0.00630766, -0.00275291, -0.03340033]) and array([1, 1, 1]) 250s Multiply np.complex128(19.262188959416285+0.036j) and 0.9584279443757461 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 250s Multiply array([[1., 0., 0.], 250s [0., 1., 0.], 250s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 250s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 250s Multiply array([1, 1, 1]) and array([0.4797, 0.7975, 0.5487]) 250s Multiply 6.283185307179586 and 1.8259 250s Multiply np.complex128(18.461420168550543+0.034503405997526854j) and (0.4590217373521847-0.8884250360262153j) 250s Multiply -1 and array([1, 1, 1]) 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 250s [ 0., 1., 0.], 250s [ 0., 0., -1.]]) 250s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 250s Multiply array([ 1., -1., 1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 250s [ 0.00045859, 0.00408395, -0.00178963], 250s [-0.00069666, -0.00178963, 0.03588662]]) 250s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply array([ 0.00539047, -0.00541499, 0.03697959]) and array([[-1., 0., 0.], 250s [ 0., 1., 0.], 250s [ 0., 0., -1.]]) 250s Multiply array([-0.00539047, -0.00541499, -0.03697959]) and array([1, 1, 1]) 250s Multiply np.complex128(19.262188959416285+0.036j) and 0.9533386884258271 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 250s Multiply array([[-1., 0., 0.], 250s [ 0., 1., 0.], 250s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 250s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 250s Multiply array([1, 1, 1]) and array([ 0.0203, 1.2975, -0.5487]) 250s Multiply 6.283185307179586 and 0.7690999999999999 250s Multiply np.complex128(18.36338995878037+0.034320192783329775j) and (0.11972098308426342-0.99280757763493j) 250s Multiply -1 and array([1, 1, 1]) 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 250s [ 0., -1., 0.], 250s [ 0., 0., -1.]]) 250s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 250s Multiply array([1., 1., 1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 250s [ 0.00045859, 0.00408395, -0.00178963], 250s [-0.00069666, -0.00178963, 0.03588662]]) 250s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply array([0.00630766, 0.00275291, 0.03340033]) and array([[-1., 0., 0.], 250s [ 0., -1., 0.], 250s [ 0., 0., -1.]]) 250s Multiply array([-0.00630766, -0.00275291, -0.03340033]) and array([1, 1, 1]) 250s Multiply np.complex128(19.262188959416285+0.036j) and 0.9584279443757461 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 250s Multiply array([[-1., 0., 0.], 250s [ 0., -1., 0.], 250s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 250s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 250s Multiply array([1, 1, 1]) and array([-0.4797, -0.7975, -0.5487]) 250s Multiply 6.283185307179586 and -1.8259 250s Multiply np.complex128(18.461420168550543+0.034503405997526854j) and (0.4590217373521847+0.8884250360262153j) 250s Multiply -1 and array([1, 1, 1]) 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 250s [ 0., -1., 0.], 250s [ 0., 0., 1.]]) 250s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 250s Multiply array([-1., 1., -1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 250s [ 0.00045859, 0.00408395, -0.00178963], 250s [-0.00069666, -0.00178963, 0.03588662]]) 250s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply array([-0.00539047, 0.00541499, -0.03697959]) and array([[ 1., 0., 0.], 250s [ 0., -1., 0.], 250s [ 0., 0., 1.]]) 250s Multiply array([-0.00539047, -0.00541499, -0.03697959]) and array([1, 1, 1]) 250s Multiply np.complex128(19.262188959416285+0.036j) and 0.9533386884258271 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 250s Multiply array([[ 1., 0., 0.], 250s [ 0., -1., 0.], 250s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 250s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 250s Multiply array([1, 1, 1]) and array([ 0.9797, -0.2975, 0.5487]) 250s Multiply 6.283185307179586 and 1.2309 250s Multiply np.complex128(18.36338995878037+0.034320192783329775j) and (0.1197209830842639+0.9928075776349299j) 250s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 250s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 250s Multiply 4.0 and 1.0 250s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 250s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 250s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 250s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 250s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 250s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 250s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 250s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 250s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 250s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 250s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 250s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 250s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 250s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 250s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 250s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 250s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 250s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 250s Multiply 4.0 and np.complex128(4.815547239854071+0.009j) 250s names in cat = {'_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.operation_description'} 250s names in cat -> ['_space_group_symop.Seitz_matrix', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'] 250s _space_group_symop.Seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 250s Multiply -1 and array([1, 1, 1]) 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 250s [0., 1., 0.], 250s [0., 0., 1.]]) 250s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 250s Multiply array([-1., -1., -1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 250s [ 0.00076432, 0.0043981 , -0.00071585], 250s [ 0.00208999, -0.00071585, 0.02528376]]) 250s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply array([-0.00716854, -0.00444657, -0.02665789]) and array([[1., 0., 0.], 250s [0., 1., 0.], 250s [0., 0., 1.]]) 250s Multiply array([-0.00716854, -0.00444657, -0.02665789]) and array([1, 1, 1]) 250s Multiply np.complex128(19.262188959416285+0.036j) and 0.9624501586797809 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 250s Multiply array([[1., 0., 0.], 250s [0., 1., 0.], 250s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 250s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 250s Multiply array([1, 1, 1]) and array([0.4549, 0.6092, 0.2873]) 250s Multiply 6.283185307179586 and 1.3514 250s Multiply np.complex128(18.53889682051013+0.03464820571247211j) and (-0.5948789050974785+0.803815332193922j) 250s Multiply -1 and array([1, 1, 1]) 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 250s [ 0., 1., 0.], 250s [ 0., 0., -1.]]) 250s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 250s Multiply array([ 1., -1., 1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 250s [ 0.00076432, 0.0043981 , -0.00071585], 250s [ 0.00208999, -0.00071585, 0.02528376]]) 250s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply array([ 0.00563989, -0.00434963, 0.0280896 ]) and array([[-1., 0., 0.], 250s [ 0., 1., 0.], 250s [ 0., 0., -1.]]) 250s Multiply array([-0.00563989, -0.00434963, -0.0280896 ]) and array([1, 1, 1]) 250s Multiply np.complex128(19.262188959416285+0.036j) and 0.9626367734104639 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 250s Multiply array([[-1., 0., 0.], 250s [ 0., 1., 0.], 250s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 250s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 250s Multiply array([1, 1, 1]) and array([ 0.0451, 1.1092, -0.2873]) 250s Multiply 6.283185307179586 and 0.8669999999999999 250s Multiply np.complex128(18.542491428715156+0.0346549238427767j) and (0.6706855765367196-0.7417417727387396j) 250s Multiply -1 and array([1, 1, 1]) 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 250s [ 0., -1., 0.], 250s [ 0., 0., -1.]]) 250s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 250s Multiply array([1., 1., 1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 250s [ 0.00076432, 0.0043981 , -0.00071585], 250s [ 0.00208999, -0.00071585, 0.02528376]]) 250s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply array([0.00716854, 0.00444657, 0.02665789]) and array([[-1., 0., 0.], 250s [ 0., -1., 0.], 250s [ 0., 0., -1.]]) 250s Multiply array([-0.00716854, -0.00444657, -0.02665789]) and array([1, 1, 1]) 250s Multiply np.complex128(19.262188959416285+0.036j) and 0.9624501586797809 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 250s Multiply array([[-1., 0., 0.], 250s [ 0., -1., 0.], 250s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 250s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 250s Multiply array([1, 1, 1]) and array([-0.4549, -0.6092, -0.2873]) 250s Multiply 6.283185307179586 and -1.3514 250s Multiply np.complex128(18.53889682051013+0.03464820571247211j) and (-0.5948789050974785-0.803815332193922j) 250s Multiply -1 and array([1, 1, 1]) 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 250s [ 0., -1., 0.], 250s [ 0., 0., 1.]]) 250s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 250s Multiply array([-1., 1., -1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 250s [ 0.00076432, 0.0043981 , -0.00071585], 250s [ 0.00208999, -0.00071585, 0.02528376]]) 250s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s Multiply array([-0.00563989, 0.00434963, -0.0280896 ]) and array([[ 1., 0., 0.], 250s [ 0., -1., 0.], 250s [ 0., 0., 1.]]) 250s Multiply array([-0.00563989, -0.00434963, -0.0280896 ]) and array([1, 1, 1]) 250s Multiply np.complex128(19.262188959416285+0.036j) and 0.9626367734104639 250s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 250s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 250s Multiply array([[ 1., 0., 0.], 250s [ 0., -1., 0.], 250s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 250s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 250s Multiply array([1, 1, 1]) and array([ 0.9549, -0.1092, 0.2873]) 250s Multiply 6.283185307179586 and 1.133 250s Multiply np.complex128(18.542491428715156+0.0346549238427767j) and (0.6706855765367199+0.7417417727387393j) 250s _space_group.multiplicity: is_value True provide_value True value 4 250s Adding _refln.f_complex, found pre-existing names: ['_refln.sin_theta_over_lambda', '_refln.form_factor_table', '_refln.f_meas', '_refln.hkl', '_refln.index_l', '_refln.index_k', '_refln.index_h'] 250s _refln.sin_theta_over_lambda: is_value True provide_value False value [0.30490917676688184, 0.11099266814183358, 0.11971570659257974] 250s Turning [0.30490917676688184, 0.11099266814183358, 0.11971570659257974] into string 250s _refln.f_complex: is_value True provide_value True value [(-24.483011935688943-0.14531513873147284j), (-32.10013070476691-0.022105624142555236j), (6.968572973478574+0.03567944175180271j)] 251s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t', '_space_group_symop.rt'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.dispersion'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site.type_symbol', '_atom_site.tensor_beta'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23', '_atom_site_aniso.matrix_u'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table', '_refln.f_complex']}x 251s Set _refln.f_complex to derived value [(-24.483011935688943-0.14531513873147284j), (-32.10013070476691-0.022105624142555236j), (6.968572973478574+0.03567944175180271j)] 251s Function passed variables (-24.483011935688943-0.14531513873147284j) 251s Function passed variables (-32.10013070476691-0.022105624142555236j) 251s Function passed variables (6.968572973478574+0.03567944175180271j) 251s Adding _refln.f_calc, found pre-existing names: ['_refln.sin_theta_over_lambda', '_refln.form_factor_table', '_refln.f_meas', '_refln.hkl', '_refln.index_l', '_refln.f_complex', '_refln.index_k', '_refln.index_h'] 251s _refln.sin_theta_over_lambda: is_value True provide_value False value [0.30490917676688184, 0.11099266814183358, 0.11971570659257974] 251s Turning [0.30490917676688184, 0.11099266814183358, 0.11971570659257974] into string 251s _refln.f_calc: is_value True provide_value False value [24.483443179680258, 32.10013831623998, 6.968664313142063] 251s Turning [24.483443179680258, 32.10013831623998, 6.968664313142063] into string 251s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t', '_space_group_symop.rt'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.dispersion'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site.type_symbol', '_atom_site.tensor_beta'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23', '_atom_site_aniso.matrix_u'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table', '_refln.f_complex', '_refln.f_calc']} 251s Set _refln.F_calc to derived value [24.483443179680258, 32.10013831623998, 6.968664313142063] 251s Result: [24.483443179680258, 32.10013831623998, 6.968664313142063] Target: ['23.993', '32.058', '6.604'] 251s CIF_CORE3.0.06 is a DDLm dictionary 251s Import mode All applied to following frames 251s ['_diffrn_refln.counts_bg_1', '_atom_site_aniso.u_33', '_geom_hbond.atom_site_label_d', '_diffrn_orient_matrix.ub_22', '_atom_site.label_component_6', '_diffrn_standard_refln.index_k', '_atom_site_aniso.b_13', '_atom_type.element_symbol', '_geom_contact.atom_site_label_2', '_diffrn_orient_refln.angle_omega', '_reflns.limit_h_min', '_reflns.limit_l_min', '_exptl_crystal_face.diffr_kappa', '_atom_type_scat.hi_ang_fox_c2', '_diffrn_orient_matrix.ub_31', '_atom_site.cartn_x_su', '_geom_torsion.site_symmetry_4', '_atom_site_aniso.u_33_su', '_atom_type_scat.cromer_mann_b2', '_diffrn_orient_refln.angle_kappa', '_diffrn_refln.counts_total', '_atom_site_aniso.b_23_su', '_cell_measurement_refln.index_k', '_diffrn_reflns_transf_matrix.12', '_diffrn_orient_refln.angle_chi', '_atom_site.cartn_y_su', '_cell.length_a', '_diffrn_refln.index_k', '_atom_site_aniso.u_23_su', '_diffrn_orient_matrix.ub_32', '_diffrn_refln.angle_psi', '_atom_site.label_component_4', '_cell_measurement_refln.index_h', '_atom_site_aniso.b_22', '_cell.angle_gamma_su', '_cell_measurement_refln.index_l', '_geom_torsion.atom_site_label_2', '_exptl_crystal_face.diffr_chi', '_geom_angle.site_symmetry_3', '_diffrn_refln.index_h', '_exptl_crystal_face.diffr_psi', '_geom_angle.site_symmetry_1', '_atom_sites_cartn_transform.vec_2', '_cell.angle_beta', '_atom_sites_fract_transform.mat_22', '_atom_site_aniso.b_11_su', '_atom_sites_fract_transform.mat_13', '_reflns.limit_k_min', '_diffrn_reflns_transf_matrix.13', '_geom_bond.atom_site_label_1', '_diffrn_refln.counts_bg_2', '_diffrn_reflns.limit_l_min', '_atom_site_aniso.u_11', '_atom_sites_cartn_transform.mat_11', '_diffrn_orient_matrix.ub_13', '_diffrn_reflns.limit_l_max', '_atom_sites_fract_transform.mat_11', '_display_colour.blue', '_refln.index_l', '_diffrn_orient_refln.angle_psi', '_atom_sites_fract_transform.mat_23', '_atom_type.atomic_mass', '_atom_sites_fract_transform.mat_31', '_geom_angle.atom_site_label_3', '_atom_site_aniso.b_33', '_atom_site_aniso.b_11', '_diffrn_reflns_transf_matrix.11', '_geom_bond.site_symmetry_1', '_atom_site.fract_y_su', '_geom_torsion.atom_site_label_4', '_reflns.limit_l_max', '_atom_site.fract_z_su', '_diffrn_refln.counts_peak', '_space_group.name_h-m_ref', '_atom_site.label_component_2', '_cell.angle_beta_su', '_atom_site_aniso.u_23', '_geom_torsion.site_symmetry_2', '_diffrn_orient_refln.index_l', '_atom_sites_cartn_transform.mat_33', '_geom_torsion.atom_site_label_3', '_atom_site.label_component_1', '_atom_sites_cartn_transform.mat_31', '_geom_angle.atom_site_label_1', '_diffrn_orient_refln.index_k', '_atom_sites_fract_transform.mat_33', '_atom_site_aniso.u_11_su', '_atom_sites_cartn_transform.mat_23', '_cell.length_b_su', '_exptl_crystal_appearance.hue', '_atom_site.label_component_3', '_geom_bond.atom_site_label_2', '_atom_site.fract_z', '_cell.angle_alpha_su', '_diffrn_orient_matrix.ub_11', '_atom_sites_fract_transform.vec_3', '_display_colour.red', '_diffrn_reflns_transf_matrix.31', '_atom_site.fract_y', '_atom_site_aniso.b_13_su', '_geom_torsion.site_symmetry_3', '_diffrn_reflns.limit_h_min', '_diffrn_standard_refln.index_h', '_cell.angle_gamma', '_atom_site_aniso.u_13_su', '_atom_type_scat.hi_ang_fox_c1', '_diffrn_reflns_transf_matrix.22', '_atom_site.label', '_atom_type.electron_count', '_atom_type_scat.cromer_mann_c', '_diffrn_orient_refln.index_h', '_model_site.symop', '_atom_site_aniso.u_22', '_geom_angle.site_symmetry_2', '_atom_site.fract_x', '_atom_type.atomic_number', '_diffrn_orient_matrix.ub_23', '_atom_site.cartn_z', '_atom_sites_fract_transform.mat_12', '_diffrn_orient_matrix.ub_12', '_atom_type_scat.cromer_mann_b1', '_geom_hbond.site_symmetry_h', '_atom_type.display_colour', '_atom_site_aniso.b_12_su', '_diffrn_refln.angle_phi', '_diffrn_refln.angle_theta', '_reflns.limit_h_max', '_geom_torsion.atom_site_label_1', '_atom_type_scat.hi_ang_fox_c0', '_diffrn_source.target', '_geom_torsion.site_symmetry_1', '_geom_hbond.atom_site_label_h', '_diffrn_reflns_transf_matrix.23', '_atom_type_scat.dispersion_imag_mo', '_diffrn_orient_matrix.ub_33', '_atom_site_aniso.b_23', '_exptl_crystal_face.index_h', '_refln.index_k', '_diffrn_refln.counts_net', '_diffrn_orient_matrix.ub_21', '_atom_site.cartn_x', '_atom_sites_cartn_transform.vec_1', '_cell.angle_alpha', '_atom_type_scat.cromer_mann_b4', '_atom_site.fract_x_su', '_geom_hbond.site_symmetry_d', '_atom_sites_cartn_transform.mat_12', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.cromer_mann_a3', '_cell.length_c', '_reflns.limit_k_max', '_exptl_crystal_face.index_k', '_diffrn_reflns_transf_matrix.21', '_diffrn_refln.angle_kappa', '_atom_site_aniso.b_22_su', '_diffrn_orient_refln.angle_theta', '_cell.length_a_su', '_atom_site_aniso.u_12_su', '_atom_type_scat.cromer_mann_a2', '_geom_contact.site_symmetry_1', '_atom_sites_cartn_transform.vec_3', '_atom_type.radius_bond', '_atom_sites_cartn_transform.mat_22', '_atom_site.cartn_y', '_atom_sites_cartn_transform.mat_21', '_atom_type_scat.dispersion_real_cu', '_atom_sites_fract_transform.mat_32', '_geom_contact.atom_site_label_1', '_geom_hbond.site_symmetry_a', '_atom_site_aniso.b_33_su', '_diffrn_refln.angle_chi', '_atom_sites_cartn_transform.mat_32', '_atom_sites_fract_transform.vec_1', '_cell.length_b', '_atom_site.cartn_z_su', '_atom_type_scat.cromer_mann_b3', '_atom_site_aniso.u_13', '_diffrn_refln.index_l', '_diffrn_reflns_transf_matrix.32', '_atom_site_aniso.b_12', '_atom_sites_fract_transform.vec_2', '_atom_type_scat.hi_ang_fox_c3', '_diffrn_orient_refln.angle_phi', '_geom_contact.site_symmetry_2', '_atom_type_scat.cromer_mann_a1', '_diffrn_reflns.limit_k_min', '_display_colour.green', '_refln.index_h', '_atom_type_scat.dispersion_real_mo', '_diffrn_reflns.limit_h_max', '_geom_hbond.atom_site_label_a', '_diffrn_standard_refln.index_l', '_diffrn_refln.angle_omega', '_exptl_crystal_face.diffr_phi', '_atom_sites_cartn_transform.mat_13', '_exptl_crystal_face.index_l', '_model_site.display_colour', '_atom_site_aniso.u_22_su', '_cell.length_c_su', '_diffrn_reflns.limit_k_max', '_space_group.name_schoenflies', '_atom_type_scat.cromer_mann_a4', '_atom_site.label_component_0', '_atom_site.label_component_5', '_atom_site_aniso.u_12', '_geom_bond.site_symmetry_2', '_display_colour.hue', '_diffrn_reflns_transf_matrix.33', '_atom_sites_fract_transform.mat_21'] 251s TEMPL_ATTR1.4.08 is a DDLm dictionary 251s Import mode All applied to following frames 251s [] 251s Loopable cats:[] 251s Expansion list:{} 251s Expansion cat/obj values: {} 251s Keys for categories{} 251s Added file:///tmp/autopkgtest.Sdh1QQ/build.422/src/dictionaries/templ_attr.cif to cached dictionaries 251s COM_VAL1.4.05 is a DDLm dictionary 251s Import mode All applied to following frames 251s [] 251s Loopable cats:[] 251s Expansion list:{} 251s Expansion cat/obj values: {} 251s Keys for categories{} 251s Added file:///tmp/autopkgtest.Sdh1QQ/build.422/src/dictionaries/templ_enum.cif to cached dictionaries 251s Loopable cats:['diffrn_standard_refln', 'diffrn_radiation_wavelength', 'geom_hbond', 'diffrn_orient_refln', 'atom_site_aniso', 'space_group_wyckoff', 'publ_author', 'diffrn_attenuator', 'refine_ls_class', 'publ_manuscript_incl_extra', 'atom_type', 'model_site', 'audit_link', 'reflns_class', 'display_colour', 'valence_ref', 'journal_index', 'reflns_shell', 'publ_body', 'geom_contact', 'citation_author', 'valence_param', 'diffrn_refln', 'atom_type_scat', 'publ_contact_author', 'space_group_symop', 'diffrn_scale_group', 'geom_angle', 'cell_measurement_refln', 'geom_bond', 'chemical_conn_atom', 'reflns_scale', 'chemical_conn_bond', 'geom_torsion', 'exptl_crystal_face', 'citation', 'refln', 'citation_editor', 'audit_contact_author', 'audit_author', 'atom_site', 'diffrn_reflns_class', 'space_group_generator'] 251s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 251s Expansion cat/obj values: {('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12']} 251s Keys for categories{'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'publ_author': [['_publ_author.name']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'refine_ls_class': [['_refine_ls_class.code']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'model_site': [['_model_site.label', '_model_site.symop']], 'audit_link': [['_audit_link.block_code']], 'reflns_class': [['_reflns_class.code']], 'display_colour': [['_display_colour.hue']], 'valence_ref': [['_valence_ref.id']], 'journal_index': [['_journal_index.id']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'publ_body': [['_publ_body.label']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'valence_param': [['_valence_param.id']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'publ_contact_author': [['_publ_contact_author.name']], 'space_group_symop': [['_space_group_symop.id']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'reflns_scale': [['_reflns_scale.group_code']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'citation': [['_citation.id']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'audit_contact_author': [['_audit_contact_author.name']], 'audit_author': [['_audit_author.name']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'space_group_generator': [['_space_group_generator.key']]} 251s Doing full dictionary initialisation 251s Target id: _diffrn_orient_matrix.ubij 251s Found explicit loop category alias: o for diffrn_orient_matrix 251s Target id: _space_group_symop.r 251s Target id: _refln.sin_theta_over_lambda 251s Found explicit loop category alias: r for refln 251s Target id: _cell.atomic_mass 251s Target id: _cell.metric_tensor 251s Found explicit loop category alias: c for cell 251s Target id: _geom_hbond.distance_da 251s Found explicit loop category alias: g for geom_hbond 251s Found category used as item tag: subscribing 251s Set sub_subject to atom_site 251s Found category used as item tag: subscribing 251s Set sub_subject to atom_site 251s Target id: _display_colour.rgb 251s Found explicit loop category alias: c for display_colour 251s Target id: _atom_site.cartn_xyz 251s Found explicit loop category alias: a for atom_site 251s Target id: _atom_site_aniso.matrix_u 251s Found explicit loop category alias: a for atom_site_aniso 251s Target id: _refln.form_factor_table 251s Found explicit loop category alias: r for refln 251s Target id: _exptl_crystal.density_diffrn 251s Target id: _refine_ls.f_calc_precision 251s Target id: _atom_type_scat.dispersion 251s Found explicit loop category alias: s for atom_type_scat 251s Target id: _refine_diff.density_rms 251s Target id: _refln.a_calc 251s Target id: _refln.f_meas 251s Target id: _model_site.adp_matrix_beta 251s Found explicit loop category alias: m for model_site 251s Set sub_subject to atom_site 251s Set sub_subject to space_group_symop 251s Target id: _refln.f_meas_su 251s Target id: _space_group_symop.seitz_matrix 251s Target id: _refine_ls.r_factor_all 251s Target id: _atom_type_scat.cromer_mann_coeffs 251s Found explicit loop category alias: t for atom_type_scat 251s Target id: _geom_contact.distance 251s Found explicit loop category alias: c for geom_contact 251s Found category used as item tag: subscribing 251s Set sub_subject to atom_site 251s Target id: _atom_sites_cartn_transform.mat_11 251s Target id: atom_type 251s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 251s typelist = list() 251s __pyallitems = {'_atom_site.Cartn_y_su', '_atom_site.disorder_assembly', '_atom_site_aniso.B_23_su', '_atom_site.fract_y', '_atom_site_aniso.B_22', '_atom_site.calc_flag', '_atom_site.label_component_6', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_12', '_atom_site.Cartn_x_su', '_atom_site.refinement_flags_occupancy', '_atom_site.Cartn_z', '_atom_site.Cartn_x', '_atom_site.Cartn_y', '_atom_site_aniso.U_13_su', '_atom_site.U_iso_or_equiv', '_atom_site.type_symbol', '_atom_site.calc_attached_atom', '_atom_site.label', '_atom_site.Wyckoff_symbol', '_atom_site.constraints', '_atom_site.chemical_conn_number', '_atom_site.occupancy_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_23', '_atom_site_aniso.U_23_su', '_atom_site_aniso.matrix_B', '_atom_site.fract_x', '_atom_site_aniso.ratio', '_atom_site.fract_xyz', '_atom_site.tensor_beta', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.B_12_su', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22', '_atom_site.description', '_atom_site.fract_y_su', '_atom_site.fract_z_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_11_su', '_atom_site.label_component_2', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_11_su', '_atom_site.restraints', '_atom_site_aniso.U_11', '_atom_site_aniso.U_12_su', '_atom_site.adp_type', '_atom_site_aniso.B_22_su', '_atom_site.occupancy', '_atom_site_aniso.B_13', '_atom_site.label_component_1', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_12', '_atom_site.label_component_4', '_atom_site.disorder_group', '_atom_site.refinement_flags', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_23', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.B_33_su', '_atom_site.fract_x_su', '_atom_site.site_symmetry_order', '_atom_site.B_iso_or_equiv', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_11', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_13', '_atom_site.label_component_3', '_atom_site_aniso.B_33', '_atom_site.fract_z', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_0', '_atom_site_aniso.U_22_su', '_atom_site.label_component_5', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Cartn_z_su', '_atom_site.attached_hydrogens'} 251s print('names in cat = %s' % repr(__pyallitems)) 251s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 251s print('names in cat -> %s' % repr(__pycitems)) 251s if len(__pycitems)==0: 251s __pydummy = ciffile['_atom_site.label'] 251s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 251s print('After category creation, names in cat ->' + repr(__pycitems)) 251s 251s __loop_range1 = range(len(ciffile[__pycitems[0]])) 251s for __pi1 in __loop_range1: 251s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 251s if type not in typelist: 251s typelist = drel_runtime.aug_append(typelist,type) 251s 251s 251s 251s for type in copy(typelist): 251s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 251s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 251s 251s 251s 251s Target id: _cell.volume 251s Found explicit loop category alias: c for cell 251s Target id: model_site 251s Found category used as item tag: subscribing 251s Set sub_subject to atom_type 251s Found category used as item tag: subscribing 251s Set sub_subject to atom_type 251s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 251s atomlist = list() 251s __pyallitems = {'_atom_site.Cartn_y_su', '_atom_site.disorder_assembly', '_atom_site_aniso.B_23_su', '_atom_site.fract_y', '_atom_site_aniso.B_22', '_atom_site.calc_flag', '_atom_site.label_component_6', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_12', '_atom_site.Cartn_x_su', '_atom_site.refinement_flags_occupancy', '_atom_site.Cartn_z', '_atom_site.Cartn_x', '_atom_site.Cartn_y', '_atom_site_aniso.U_13_su', '_atom_site.U_iso_or_equiv', '_atom_site.type_symbol', '_atom_site.calc_attached_atom', '_atom_site.label', '_atom_site.Wyckoff_symbol', '_atom_site.constraints', '_atom_site.chemical_conn_number', '_atom_site.occupancy_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_23', '_atom_site_aniso.U_23_su', '_atom_site_aniso.matrix_B', '_atom_site.fract_x', '_atom_site_aniso.ratio', '_atom_site.fract_xyz', '_atom_site.tensor_beta', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.B_12_su', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22', '_atom_site.description', '_atom_site.fract_y_su', '_atom_site.fract_z_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_11_su', '_atom_site.label_component_2', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_11_su', '_atom_site.restraints', '_atom_site_aniso.U_11', '_atom_site_aniso.U_12_su', '_atom_site.adp_type', '_atom_site_aniso.B_22_su', '_atom_site.occupancy', '_atom_site_aniso.B_13', '_atom_site.label_component_1', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_12', '_atom_site.label_component_4', '_atom_site.disorder_group', '_atom_site.refinement_flags', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_23', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.B_33_su', '_atom_site.fract_x_su', '_atom_site.site_symmetry_order', '_atom_site.B_iso_or_equiv', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_11', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_13', '_atom_site.label_component_3', '_atom_site_aniso.B_33', '_atom_site.fract_z', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_0', '_atom_site_aniso.U_22_su', '_atom_site.label_component_5', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Cartn_z_su', '_atom_site.attached_hydrogens'} 251s print('names in cat = %s' % repr(__pyallitems)) 251s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 251s print('names in cat -> %s' % repr(__pycitems)) 251s if len(__pycitems)==0: 251s __pydummy = ciffile['_atom_site.label'] 251s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 251s print('After category creation, names in cat ->' + repr(__pycitems)) 251s 251s __loop_range1 = range(len(ciffile[__pycitems[0]])) 251s for __pi1 in __loop_range1: 251s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 251s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 251s 251s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 251s 251s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 251s 251s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 251s 251s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 251s 251s 251s molelist = list() 251s dmin = ciffile['_geom.bond_distance_min'] 251s m = 0 251s n = 0 251s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 251s if m1!=0: 251s continue 251s 251s m = drel_runtime.aug_add(m,1) 251s 251s n = drel_runtime.aug_add(n,1) 251s 251s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 251s 251s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 251s 251s while True: 251s connect = "no" 251s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 251s if m2!=m: 251s continue 251s 251s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 251s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 251s __pyallitems = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 251s print('names in cat = %s' % repr(__pyallitems)) 251s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 251s print('names in cat -> %s' % repr(__pycitems)) 251s if len(__pycitems)==0: 251s __pydummy = ciffile['_space_group_symop.id'] 251s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 251s print('After category creation, names in cat ->' + repr(__pycitems)) 251s 251s __loop_range2 = range(len(ciffile[__pycitems[0]])) 251s for ns in __loop_range2: 251s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 251s bxyz,tran = Closest( axyz,a2,ciffile) 251s 251s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 251s 251s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 251s 251s if d>dmin and d %s' % repr(__pycitems)) 251s if len(__pycitems)==0: 251s __pydummy = ciffile['_model_site.label'] 251s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 251s print('After category creation, names in cat ->' + repr(__pycitems)) 251s 251s __loop_range1 = range(len(ciffile[__pycitems[0]])) 251s for __pi1 in __loop_range1: 251s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 251s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 251s 251s __pyallitems = {'_model_site.index', '_model_site.type_symbol', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.radius_contact', '_model_site.adp_matrix_beta'} 251s print('names in cat = %s' % repr(__pyallitems)) 251s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 251s print('names in cat -> %s' % repr(__pycitems)) 251s if len(__pycitems)==0: 251s __pydummy = ciffile['_model_site.label'] 251s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 251s print('After category creation, names in cat ->' + repr(__pycitems)) 251s 251s __loop_range2 = range(len(ciffile[__pycitems[0]])) 251s for __pi2 in __loop_range2: 251s if ciffile["_model_site.symop"][__pi2]!='1_555': 251s continue 251s 251s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 251s 251s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 251s 251s label = ciffile["_model_site.label"][__pi2] 251s 251s __pyallitems = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 251s print('names in cat = %s' % repr(__pyallitems)) 251s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 251s print('names in cat -> %s' % repr(__pycitems)) 251s if len(__pycitems)==0: 251s __pydummy = ciffile['_space_group_symop.id'] 251s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 251s print('After category creation, names in cat ->' + repr(__pycitems)) 251s 251s __loop_range3 = range(len(ciffile[__pycitems[0]])) 251s for ns in __loop_range3: 251s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) 251s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 251s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 251s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 251s tran = list( StarList([i,j,k])) 251s bxyz = drel_runtime.drel_add(axyz,tran) 251s 251s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 251s 251s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 251s 251s if dradc: 251s continue 251s 251s 251s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 251s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 251s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 251s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 251s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 251s 251s 251s 251s 251s 251s 251s 251s 251s 251s 251s 251s 251s Target id: _exptl_crystal.f_000 251s Target id: _geom_hbond.angle_dha 251s Found explicit loop category alias: a for geom_hbond 251s Found category used as item tag: subscribing 251s Set sub_subject to atom_site 251s Target id: _atom_sites_cartn_transform.mat_23 251s Target id: _atom_type.key 251s Target id: _refln.a_meas 251s Target id: _refln.f_calc 251s Target id: _cell.reciprocal_angle_alpha 251s Found explicit loop category alias: c for cell 251s Target id: _refine_diff.density_min 251s Target id: _refln.f_squared_meas 251s Target id: _cell.reciprocal_vector_c 251s Found explicit loop category alias: c for cell 251s Target id: _cell.vector_b 251s Target id: _cell.reciprocal_orthogonal_matrix 251s Target id: _atom_type_scat.dispersion_imag 251s Found explicit loop category alias: q for atom_type_scat 251s Target id: _refln.b_meas 251s Target id: _atom_site.type_symbol 251s Target id: _refln.f_squared_calc 251s Target id: _atom_site.fract_xyz 251s Found explicit loop category alias: a for atom_site 251s Target id: _cell.reciprocal_length_c 251s Target id: _atom_site.tensor_beta 251s Found explicit loop category alias: a for atom_site 251s Target id: _model_site.radius_contact 251s Found explicit loop category alias: m for model_site 251s Found category used as item tag: subscribing 251s Set sub_subject to atom_type 251s Target id: _space_group.crystal_system 251s Target id: _space_group_symop.t 251s Target id: _cell.orthogonal_matrix 251s Found explicit loop category alias: c for cell 251s Target id: _reflns.limit_min 251s Found explicit loop category alias: t for reflns 251s Target id: _cell.reciprocal_metric_tensor 251s Found explicit loop category alias: c for cell 251s Target id: _exptl_crystal_face.hkl 251s Found explicit loop category alias: f for exptl_crystal_face 251s Target id: _atom_sites_fract_transform.matrix 251s Found explicit loop category alias: a for atom_sites_fract_transform 251s Target id: _atom_sites_fract_transform.vector 251s Found explicit loop category alias: t for atom_sites_fract_transform 251s Target id: _cell.reciprocal_angle_beta 251s Found explicit loop category alias: c for cell 251s Target id: _refln.d_spacing 251s Target id: _space_group_symop.id 251s Target id: _refln.intensity_calc 251s Target id: _atom_sites_cartn_transform.mat_12 251s Target id: _refln.phase_calc 251s Target id: geom_angle 251s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 251s dmin = ciffile['_geom.bond_distance_min'] 251s __pyallitems = {'_model_site.index', '_model_site.type_symbol', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.radius_contact', '_model_site.adp_matrix_beta'} 251s print('names in cat = %s' % repr(__pyallitems)) 251s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 251s print('names in cat -> %s' % repr(__pycitems)) 251s if len(__pycitems)==0: 251s __pydummy = ciffile['_model_site.label'] 251s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 251s print('After category creation, names in cat ->' + repr(__pycitems)) 251s 251s __loop_range1 = range(len(ciffile[__pycitems[0]])) 251s for i in __loop_range1: 251s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 251s __pyallitems = {'_model_site.index', '_model_site.type_symbol', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.radius_contact', '_model_site.adp_matrix_beta'} 251s print('names in cat = %s' % repr(__pyallitems)) 251s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 251s print('names in cat -> %s' % repr(__pycitems)) 251s if len(__pycitems)==0: 251s __pydummy = ciffile['_model_site.label'] 251s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 251s print('After category creation, names in cat ->' + repr(__pycitems)) 251s 251s __loop_range2 = range(len(ciffile[__pycitems[0]])) 251s for j in __loop_range2: 251s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 251s continue 251s 251s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 251s 251s d1 = numpy.linalg.norm( v1) 251s 251s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 251s continue 251s 251s 251s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 251s 251s __pyallitems = {'_model_site.index', '_model_site.type_symbol', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.radius_contact', '_model_site.adp_matrix_beta'} 251s print('names in cat = %s' % repr(__pyallitems)) 251s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 251s print('names in cat -> %s' % repr(__pycitems)) 251s if len(__pycitems)==0: 251s __pydummy = ciffile['_model_site.label'] 251s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 251s print('After category creation, names in cat ->' + repr(__pycitems)) 251s 251s __loop_range3 = range(len(ciffile[__pycitems[0]])) 251s __loop_range3 = [a for a in __loop_range3 if a > j] 251s for k in __loop_range3: 251s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 251s continue 251s 251s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 251s 251s d2 = numpy.linalg.norm( v2) 251s 251s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 251s continue 251s 251s 251s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 251s 251s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 251s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 251s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 251s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 251s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 251s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 251s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 251s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 251s 251s 251s 251s 251s 251s 251s 251s 251s Target id: _diffrn_reflns_transf_matrix.tij 251s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 251s Target id: _atom_site_aniso.matrix_b 251s Found explicit loop category alias: a for atom_site_aniso 251s Target id: _atom_type_scat.hi_ang_fox_coeffs 251s Found explicit loop category alias: t for atom_type_scat 251s Target id: _atom_type.number_in_cell 251s Found explicit loop category alias: t for atom_type 251s Target id: _geom_hbond.distance_ha 251s Found explicit loop category alias: g for geom_hbond 251s Found category used as item tag: subscribing 251s Set sub_subject to atom_site 251s Found category used as item tag: subscribing 251s Set sub_subject to atom_site 251s Target id: geom_bond 251s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 251s dmin = ciffile['_geom.bond_distance_min'] 251s __pyallitems = {'_model_site.index', '_model_site.type_symbol', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.radius_contact', '_model_site.adp_matrix_beta'} 251s print('names in cat = %s' % repr(__pyallitems)) 251s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 251s print('names in cat -> %s' % repr(__pycitems)) 251s if len(__pycitems)==0: 251s __pydummy = ciffile['_model_site.label'] 251s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 251s print('After category creation, names in cat ->' + repr(__pycitems)) 251s 251s __loop_range1 = range(len(ciffile[__pycitems[0]])) 251s for i in __loop_range1: 251s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 251s __pyallitems = {'_model_site.index', '_model_site.type_symbol', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.radius_contact', '_model_site.adp_matrix_beta'} 251s print('names in cat = %s' % repr(__pyallitems)) 251s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 251s print('names in cat -> %s' % repr(__pycitems)) 251s if len(__pycitems)==0: 251s __pydummy = ciffile['_model_site.label'] 251s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 251s print('After category creation, names in cat ->' + repr(__pycitems)) 251s 251s __loop_range2 = range(len(ciffile[__pycitems[0]])) 251s for j in __loop_range2: 251s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 251s continue 251s 251s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 252s 252s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 252s continue 252s 252s 252s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 252s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 252s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 252s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 252s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 252s 252s 252s 252s 252s 252s 252s Target id: _model_site.cartn_xyz 252s Found explicit loop category alias: m for model_site 252s Target id: _exptl_crystal.colour 252s Target id: _space_group_symop.rt 252s Target id: _cell.reciprocal_angle_gamma 252s Found explicit loop category alias: c for cell 252s Target id: _atom_sites_cartn_transform.mat_22 252s Target id: _atom_sites_cartn_transform.mat_21 252s Target id: _space_group.multiplicity 252s Target id: _cell.reciprocal_vector_a 252s Found explicit loop category alias: c for cell 252s Target id: geom_torsion 252s Syntax error at position 1410, line 59496 token =, value = 252s Surrounding text: .atom_site_label_1 = m1.label 252s .atom_site_label_2 *= m2.label 252s .atom_site_label_3 = m3.label 252s 252s Syntax error in method for geom_torsion; leaving as is 252s ("", 'SyntaxError()') 252s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 252s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 252s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 252s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 252s ~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 252s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 252s tok = call_errorfunc(self.errorfunc, errtoken, self) 252s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 252s r = errorfunc(token) 252s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 252s raise SyntaxError 252s None 252s Target id: _atom_sites_cartn_transform.mat_32 252s Target id: _diffrn_standard_refln.hkl 252s Found explicit loop category alias: d for diffrn_standard_refln 252s Target id: _refln.b_calc 252s Target id: _cell_measurement_refln.hkl 252s Found explicit loop category alias: c for cell_measurement_refln 252s Target id: _atom_type.radius_contact 252s Target id: _cell.reciprocal_length_a 252s Target id: _model_site.adp_eigen_system 252s Target id: _atom_type_scat.dispersion_real 252s Found explicit loop category alias: q for atom_type_scat 252s Target id: _model_site.radius_bond 252s Found explicit loop category alias: m for model_site 252s Found category used as item tag: subscribing 252s Set sub_subject to atom_type 252s Target id: _model_site.fract_xyz 252s Found explicit loop category alias: m for model_site 252s Found category used as item tag: subscribing 252s Set sub_subject to atom_site 252s Target id: _diffrn_orient_refln.hkl 252s Found explicit loop category alias: a for diffrn_orient_refln 252s Target id: _geom_bond.distance 252s Found explicit loop category alias: b for geom_bond 252s Found category used as item tag: subscribing 252s Set sub_subject to atom_site 252s Target id: _atom_sites_cartn_transform.mat_13 252s Target id: _refine_diff.density_max 252s Target id: _reflns.limit_max 252s Found explicit loop category alias: t for reflns 252s Target id: _cell.convert_uij_to_betaij 252s Found explicit loop category alias: c for cell 252s Target id: _refln.f_squared_meas_su 252s Target id: _atom_site_aniso.type_symbol 252s Target id: _geom_angle.value 252s Found explicit loop category alias: a for geom_angle 252s Found category used as item tag: subscribing 252s Set sub_subject to atom_site 252s Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] 252s Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] 252s Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 252s Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] 252s Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] 252s Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"] 252s Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] 252s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 252s def SymKey (s,ciffile): 252s if s=='.': 252s n = 1 252s 252s else: 252s n = int( s[0]) 252s 252s SymKey = n 252s 252s 252s return SymKey 252s 252s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 252s def Closest (v,w,ciffile): 252s d = numpy.subtract(v,w) 252s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 252s 252s Closest = list( [drel_runtime.drel_add(v,t),t]) 252s 252s 252s return Closest 252s 252s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 252s def AtomType (s,ciffile): 252s m = len( s) 252s n = 1 252s 252s if m>1 and s[1] not in '0123456789': 252s n = 2 252s 252s 252s if m>2 and s[2] in '+-': 252s n = 3 252s 252s 252s if m>3 and s[3] in '+-': 252s n = 4 252s 252s 252s AtomType = s[0:n] 252s 252s 252s return AtomType 252s 252s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 252s def SeitzFromJones (j,ciffile): 252s joneschrs = "123456xyz/,+- " 252s s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') 252s 252s axis = 0 252s 252s sign = 1 252s 252s inum = 0 252s 252s for i in range(0,numpy.subtract(len( j),1)+1,1): 252s c = j[i] 252s if c not in joneschrs: 252s print( 'illegal char in symmetry xyz') 252s 252s 252s if c==' ': 252s continue 252s 252s 252s if c==',': 252s axis = drel_runtime.aug_add(axis,1) 252s inum = 0 252s 252s sign = 1 252s 252s 252s elif c=='+': 252s sign = drel_runtime.drel_dot(+1,1) 252s 252s elif c=='-': 252s sign = drel_runtime.drel_dot(-1,1) 252s 252s elif c=='x': 252s s[axis,0] = sign 252s 252s elif c=='y': 252s s[axis,1] = sign 252s 252s elif c=='z': 252s s[axis,2] = sign 252s 252s else: 252s if inum==0: 252s m = int( c) 252s 252s if inum==1 and c!='/': 252s print( 'illegal num in symmetry xyz') 252s 252s 252s if inum==2: 252s n = int( c) 252s if n==5: 252s print( 'illegal translation in symmetry xyz') 252s 252s 252s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 252s 252s sign = 1 252s 252s 252s 252s inum = drel_runtime.aug_add(inum,1) 252s 252s 252s 252s 252s 252s SeitzFromJones = s 252s 252s 252s return SeitzFromJones 253s . 253s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 253s def Symop (n,t,ciffile): 253s d = drel_runtime.drel_add(t,5) 253s Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) 253s 253s 253s return Symop 253s 253s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 253s def SymLat (s,ciffile): 253s if s[0]==' ': 253s v = StarList([5,5,5]) 253s 253s else: 253s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 253s 253s SymLat = numpy.subtract(v,5) 253s 253s 253s return SymLat 253s 253s Set sub_subject to space_group_symop 253s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 253s def SymEquiv (c,x,ciffile): 253s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 253s SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) 253s 253s 253s return SymEquiv 253s 253s CIF_CORE3.0.06 is a DDLm dictionary 253s Import mode All applied to following frames 253s ['_diffrn_refln.counts_bg_1', '_atom_site_aniso.u_33', '_geom_hbond.atom_site_label_d', '_diffrn_orient_matrix.ub_22', '_atom_site.label_component_6', '_diffrn_standard_refln.index_k', '_atom_site_aniso.b_13', '_atom_type.element_symbol', '_geom_contact.atom_site_label_2', '_diffrn_orient_refln.angle_omega', '_reflns.limit_h_min', '_reflns.limit_l_min', '_exptl_crystal_face.diffr_kappa', '_atom_type_scat.hi_ang_fox_c2', '_diffrn_orient_matrix.ub_31', '_atom_site.cartn_x_su', '_geom_torsion.site_symmetry_4', '_atom_site_aniso.u_33_su', '_atom_type_scat.cromer_mann_b2', '_diffrn_orient_refln.angle_kappa', '_diffrn_refln.counts_total', '_atom_site_aniso.b_23_su', '_cell_measurement_refln.index_k', '_diffrn_reflns_transf_matrix.12', '_diffrn_orient_refln.angle_chi', '_atom_site.cartn_y_su', '_cell.length_a', '_diffrn_refln.index_k', '_atom_site_aniso.u_23_su', '_diffrn_orient_matrix.ub_32', '_diffrn_refln.angle_psi', '_atom_site.label_component_4', '_cell_measurement_refln.index_h', '_atom_site_aniso.b_22', '_cell.angle_gamma_su', '_cell_measurement_refln.index_l', '_geom_torsion.atom_site_label_2', '_exptl_crystal_face.diffr_chi', '_geom_angle.site_symmetry_3', '_diffrn_refln.index_h', '_exptl_crystal_face.diffr_psi', '_geom_angle.site_symmetry_1', '_atom_sites_cartn_transform.vec_2', '_cell.angle_beta', '_atom_sites_fract_transform.mat_22', '_atom_site_aniso.b_11_su', '_atom_sites_fract_transform.mat_13', '_reflns.limit_k_min', '_diffrn_reflns_transf_matrix.13', '_geom_bond.atom_site_label_1', '_diffrn_refln.counts_bg_2', '_diffrn_reflns.limit_l_min', '_atom_site_aniso.u_11', '_atom_sites_cartn_transform.mat_11', '_diffrn_orient_matrix.ub_13', '_diffrn_reflns.limit_l_max', '_atom_sites_fract_transform.mat_11', '_display_colour.blue', '_refln.index_l', '_diffrn_orient_refln.angle_psi', '_atom_sites_fract_transform.mat_23', '_atom_type.atomic_mass', '_atom_sites_fract_transform.mat_31', '_geom_angle.atom_site_label_3', '_atom_site_aniso.b_33', '_atom_site_aniso.b_11', '_diffrn_reflns_transf_matrix.11', '_geom_bond.site_symmetry_1', '_atom_site.fract_y_su', '_geom_torsion.atom_site_label_4', '_reflns.limit_l_max', '_atom_site.fract_z_su', '_diffrn_refln.counts_peak', '_space_group.name_h-m_ref', '_atom_site.label_component_2', '_cell.angle_beta_su', '_atom_site_aniso.u_23', '_geom_torsion.site_symmetry_2', '_diffrn_orient_refln.index_l', '_atom_sites_cartn_transform.mat_33', '_geom_torsion.atom_site_label_3', '_atom_site.label_component_1', '_atom_sites_cartn_transform.mat_31', '_geom_angle.atom_site_label_1', '_diffrn_orient_refln.index_k', '_atom_sites_fract_transform.mat_33', '_atom_site_aniso.u_11_su', '_atom_sites_cartn_transform.mat_23', '_cell.length_b_su', '_exptl_crystal_appearance.hue', '_atom_site.label_component_3', '_geom_bond.atom_site_label_2', '_atom_site.fract_z', '_cell.angle_alpha_su', '_diffrn_orient_matrix.ub_11', '_atom_sites_fract_transform.vec_3', '_display_colour.red', '_diffrn_reflns_transf_matrix.31', '_atom_site.fract_y', '_atom_site_aniso.b_13_su', '_geom_torsion.site_symmetry_3', '_diffrn_reflns.limit_h_min', '_diffrn_standard_refln.index_h', '_cell.angle_gamma', '_atom_site_aniso.u_13_su', '_atom_type_scat.hi_ang_fox_c1', '_diffrn_reflns_transf_matrix.22', '_atom_site.label', '_atom_type.electron_count', '_atom_type_scat.cromer_mann_c', '_diffrn_orient_refln.index_h', '_model_site.symop', '_atom_site_aniso.u_22', '_geom_angle.site_symmetry_2', '_atom_site.fract_x', '_atom_type.atomic_number', '_diffrn_orient_matrix.ub_23', '_atom_site.cartn_z', '_atom_sites_fract_transform.mat_12', '_diffrn_orient_matrix.ub_12', '_atom_type_scat.cromer_mann_b1', '_geom_hbond.site_symmetry_h', '_atom_type.display_colour', '_atom_site_aniso.b_12_su', '_diffrn_refln.angle_phi', '_diffrn_refln.angle_theta', '_reflns.limit_h_max', '_geom_torsion.atom_site_label_1', '_atom_type_scat.hi_ang_fox_c0', '_diffrn_source.target', '_geom_torsion.site_symmetry_1', '_geom_hbond.atom_site_label_h', '_diffrn_reflns_transf_matrix.23', '_atom_type_scat.dispersion_imag_mo', '_diffrn_orient_matrix.ub_33', '_atom_site_aniso.b_23', '_exptl_crystal_face.index_h', '_refln.index_k', '_diffrn_refln.counts_net', '_diffrn_orient_matrix.ub_21', '_atom_site.cartn_x', '_atom_sites_cartn_transform.vec_1', '_cell.angle_alpha', '_atom_type_scat.cromer_mann_b4', '_atom_site.fract_x_su', '_geom_hbond.site_symmetry_d', '_atom_sites_cartn_transform.mat_12', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.cromer_mann_a3', '_cell.length_c', '_reflns.limit_k_max', '_exptl_crystal_face.index_k', '_diffrn_reflns_transf_matrix.21', '_diffrn_refln.angle_kappa', '_atom_site_aniso.b_22_su', '_diffrn_orient_refln.angle_theta', '_cell.length_a_su', '_atom_site_aniso.u_12_su', '_atom_type_scat.cromer_mann_a2', '_geom_contact.site_symmetry_1', '_atom_sites_cartn_transform.vec_3', '_atom_type.radius_bond', '_atom_sites_cartn_transform.mat_22', '_atom_site.cartn_y', '_atom_sites_cartn_transform.mat_21', '_atom_type_scat.dispersion_real_cu', '_atom_sites_fract_transform.mat_32', '_geom_contact.atom_site_label_1', '_geom_hbond.site_symmetry_a', '_atom_site_aniso.b_33_su', '_diffrn_refln.angle_chi', '_atom_sites_cartn_transform.mat_32', '_atom_sites_fract_transform.vec_1', '_cell.length_b', '_atom_site.cartn_z_su', '_atom_type_scat.cromer_mann_b3', '_atom_site_aniso.u_13', '_diffrn_refln.index_l', '_diffrn_reflns_transf_matrix.32', '_atom_site_aniso.b_12', '_atom_sites_fract_transform.vec_2', '_atom_type_scat.hi_ang_fox_c3', '_diffrn_orient_refln.angle_phi', '_geom_contact.site_symmetry_2', '_atom_type_scat.cromer_mann_a1', '_diffrn_reflns.limit_k_min', '_display_colour.green', '_refln.index_h', '_atom_type_scat.dispersion_real_mo', '_diffrn_reflns.limit_h_max', '_geom_hbond.atom_site_label_a', '_diffrn_standard_refln.index_l', '_diffrn_refln.angle_omega', '_exptl_crystal_face.diffr_phi', '_atom_sites_cartn_transform.mat_13', '_exptl_crystal_face.index_l', '_model_site.display_colour', '_atom_site_aniso.u_22_su', '_cell.length_c_su', '_diffrn_reflns.limit_k_max', '_space_group.name_schoenflies', '_atom_type_scat.cromer_mann_a4', '_atom_site.label_component_0', '_atom_site.label_component_5', '_atom_site_aniso.u_12', '_geom_bond.site_symmetry_2', '_display_colour.hue', '_diffrn_reflns_transf_matrix.33', '_atom_sites_fract_transform.mat_21'] 253s TEMPL_ATTR1.4.08 is a DDLm dictionary 253s Import mode All applied to following frames 253s [] 253s Loopable cats:[] 253s Expansion list:{} 253s Expansion cat/obj values: {} 253s Keys for categories{} 253s Added file:///tmp/autopkgtest.Sdh1QQ/build.422/src/dictionaries/templ_attr.cif to cached dictionaries 253s COM_VAL1.4.05 is a DDLm dictionary 253s Import mode All applied to following frames 253s [] 253s Loopable cats:[] 253s Expansion list:{} 253s Expansion cat/obj values: {} 253s Keys for categories{} 253s Added file:///tmp/autopkgtest.Sdh1QQ/build.422/src/dictionaries/templ_enum.cif to cached dictionaries 254s Loopable cats:['diffrn_standard_refln', 'diffrn_radiation_wavelength', 'geom_hbond', 'diffrn_orient_refln', 'atom_site_aniso', 'space_group_wyckoff', 'publ_author', 'diffrn_attenuator', 'refine_ls_class', 'publ_manuscript_incl_extra', 'atom_type', 'model_site', 'audit_link', 'reflns_class', 'display_colour', 'valence_ref', 'journal_index', 'reflns_shell', 'publ_body', 'geom_contact', 'citation_author', 'valence_param', 'diffrn_refln', 'atom_type_scat', 'publ_contact_author', 'space_group_symop', 'diffrn_scale_group', 'geom_angle', 'cell_measurement_refln', 'geom_bond', 'chemical_conn_atom', 'reflns_scale', 'chemical_conn_bond', 'geom_torsion', 'exptl_crystal_face', 'citation', 'refln', 'citation_editor', 'audit_contact_author', 'audit_author', 'atom_site', 'diffrn_reflns_class', 'space_group_generator'] 254s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 254s Expansion cat/obj values: {('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12']} 254s Keys for categories{'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'publ_author': [['_publ_author.name']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'refine_ls_class': [['_refine_ls_class.code']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'model_site': [['_model_site.label', '_model_site.symop']], 'audit_link': [['_audit_link.block_code']], 'reflns_class': [['_reflns_class.code']], 'display_colour': [['_display_colour.hue']], 'valence_ref': [['_valence_ref.id']], 'journal_index': [['_journal_index.id']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'publ_body': [['_publ_body.label']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'valence_param': [['_valence_param.id']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'publ_contact_author': [['_publ_contact_author.name']], 'space_group_symop': [['_space_group_symop.id']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'reflns_scale': [['_reflns_scale.group_code']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'citation': [['_citation.id']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'audit_contact_author': [['_audit_contact_author.name']], 'audit_author': [['_audit_author.name']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'space_group_generator': [['_space_group_generator.key']]} 254s Doing full dictionary initialisation 254s Target id: _diffrn_orient_matrix.ubij 254s Found explicit loop category alias: o for diffrn_orient_matrix 254s Target id: _space_group_symop.r 254s Target id: _refln.sin_theta_over_lambda 254s Found explicit loop category alias: r for refln 254s Target id: _cell.atomic_mass 254s Target id: _cell.metric_tensor 254s Found explicit loop category alias: c for cell 254s Target id: _geom_hbond.distance_da 254s Found explicit loop category alias: g for geom_hbond 254s Found category used as item tag: subscribing 254s Set sub_subject to atom_site 254s Found category used as item tag: subscribing 254s Set sub_subject to atom_site 254s Target id: _display_colour.rgb 254s Found explicit loop category alias: c for display_colour 254s Target id: _atom_site.cartn_xyz 254s Found explicit loop category alias: a for atom_site 254s Target id: _atom_site_aniso.matrix_u 254s Found explicit loop category alias: a for atom_site_aniso 254s Target id: _refln.form_factor_table 254s Found explicit loop category alias: r for refln 254s Target id: _exptl_crystal.density_diffrn 254s Target id: _refine_ls.f_calc_precision 254s Target id: _atom_type_scat.dispersion 254s Found explicit loop category alias: s for atom_type_scat 254s Target id: _refine_diff.density_rms 254s Target id: _refln.a_calc 254s Target id: _refln.f_meas 254s Target id: _model_site.adp_matrix_beta 254s Found explicit loop category alias: m for model_site 254s Set sub_subject to atom_site 254s Set sub_subject to space_group_symop 254s Target id: _refln.f_meas_su 254s Target id: _space_group_symop.seitz_matrix 254s Target id: _refine_ls.r_factor_all 254s Target id: _atom_type_scat.cromer_mann_coeffs 254s Found explicit loop category alias: t for atom_type_scat 254s Target id: _geom_contact.distance 254s Found explicit loop category alias: c for geom_contact 254s Found category used as item tag: subscribing 254s Set sub_subject to atom_site 254s Target id: _atom_sites_cartn_transform.mat_11 254s Target id: atom_type 254s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 254s typelist = list() 254s __pyallitems = {'_atom_site.Cartn_y_su', '_atom_site.disorder_assembly', '_atom_site_aniso.B_23_su', '_atom_site.fract_y', '_atom_site_aniso.B_22', '_atom_site.calc_flag', '_atom_site.label_component_6', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_12', '_atom_site.Cartn_x_su', '_atom_site.refinement_flags_occupancy', '_atom_site.Cartn_z', '_atom_site.Cartn_x', '_atom_site.Cartn_y', '_atom_site_aniso.U_13_su', '_atom_site.U_iso_or_equiv', '_atom_site.type_symbol', '_atom_site.calc_attached_atom', '_atom_site.label', '_atom_site.Wyckoff_symbol', '_atom_site.constraints', '_atom_site.chemical_conn_number', '_atom_site.occupancy_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_23', '_atom_site_aniso.U_23_su', '_atom_site_aniso.matrix_B', '_atom_site.fract_x', '_atom_site_aniso.ratio', '_atom_site.fract_xyz', '_atom_site.tensor_beta', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.B_12_su', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22', '_atom_site.description', '_atom_site.fract_y_su', '_atom_site.fract_z_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_11_su', '_atom_site.label_component_2', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_11_su', '_atom_site.restraints', '_atom_site_aniso.U_11', '_atom_site_aniso.U_12_su', '_atom_site.adp_type', '_atom_site_aniso.B_22_su', '_atom_site.occupancy', '_atom_site_aniso.B_13', '_atom_site.label_component_1', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_12', '_atom_site.label_component_4', '_atom_site.disorder_group', '_atom_site.refinement_flags', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_23', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.B_33_su', '_atom_site.fract_x_su', '_atom_site.site_symmetry_order', '_atom_site.B_iso_or_equiv', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_11', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_13', '_atom_site.label_component_3', '_atom_site_aniso.B_33', '_atom_site.fract_z', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_0', '_atom_site_aniso.U_22_su', '_atom_site.label_component_5', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Cartn_z_su', '_atom_site.attached_hydrogens'} 254s print('names in cat = %s' % repr(__pyallitems)) 254s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 254s print('names in cat -> %s' % repr(__pycitems)) 254s if len(__pycitems)==0: 254s __pydummy = ciffile['_atom_site.label'] 254s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 254s print('After category creation, names in cat ->' + repr(__pycitems)) 254s 254s __loop_range1 = range(len(ciffile[__pycitems[0]])) 254s for __pi1 in __loop_range1: 254s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 254s if type not in typelist: 254s typelist = drel_runtime.aug_append(typelist,type) 254s 254s 254s 254s for type in copy(typelist): 254s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 254s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 254s 254s 254s 254s Target id: _cell.volume 254s Found explicit loop category alias: c for cell 254s Target id: model_site 254s Found category used as item tag: subscribing 254s Set sub_subject to atom_type 254s Found category used as item tag: subscribing 254s Set sub_subject to atom_type 254s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 254s atomlist = list() 254s __pyallitems = {'_atom_site.Cartn_y_su', '_atom_site.disorder_assembly', '_atom_site_aniso.B_23_su', '_atom_site.fract_y', '_atom_site_aniso.B_22', '_atom_site.calc_flag', '_atom_site.label_component_6', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_12', '_atom_site.Cartn_x_su', '_atom_site.refinement_flags_occupancy', '_atom_site.Cartn_z', '_atom_site.Cartn_x', '_atom_site.Cartn_y', '_atom_site_aniso.U_13_su', '_atom_site.U_iso_or_equiv', '_atom_site.type_symbol', '_atom_site.calc_attached_atom', '_atom_site.label', '_atom_site.Wyckoff_symbol', '_atom_site.constraints', '_atom_site.chemical_conn_number', '_atom_site.occupancy_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_23', '_atom_site_aniso.U_23_su', '_atom_site_aniso.matrix_B', '_atom_site.fract_x', '_atom_site_aniso.ratio', '_atom_site.fract_xyz', '_atom_site.tensor_beta', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.B_12_su', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22', '_atom_site.description', '_atom_site.fract_y_su', '_atom_site.fract_z_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_11_su', '_atom_site.label_component_2', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_11_su', '_atom_site.restraints', '_atom_site_aniso.U_11', '_atom_site_aniso.U_12_su', '_atom_site.adp_type', '_atom_site_aniso.B_22_su', '_atom_site.occupancy', '_atom_site_aniso.B_13', '_atom_site.label_component_1', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_12', '_atom_site.label_component_4', '_atom_site.disorder_group', '_atom_site.refinement_flags', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_23', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.B_33_su', '_atom_site.fract_x_su', '_atom_site.site_symmetry_order', '_atom_site.B_iso_or_equiv', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_11', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_13', '_atom_site.label_component_3', '_atom_site_aniso.B_33', '_atom_site.fract_z', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_0', '_atom_site_aniso.U_22_su', '_atom_site.label_component_5', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Cartn_z_su', '_atom_site.attached_hydrogens'} 254s print('names in cat = %s' % repr(__pyallitems)) 254s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 254s print('names in cat -> %s' % repr(__pycitems)) 254s if len(__pycitems)==0: 254s __pydummy = ciffile['_atom_site.label'] 254s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 254s print('After category creation, names in cat ->' + repr(__pycitems)) 254s 254s __loop_range1 = range(len(ciffile[__pycitems[0]])) 254s for __pi1 in __loop_range1: 254s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 254s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 254s 254s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 254s 254s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 254s 254s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 254s 254s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 254s 254s 254s molelist = list() 254s dmin = ciffile['_geom.bond_distance_min'] 254s m = 0 254s n = 0 254s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 254s if m1!=0: 254s continue 254s 254s m = drel_runtime.aug_add(m,1) 254s 254s n = drel_runtime.aug_add(n,1) 254s 254s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 254s 254s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 254s 254s while True: 254s connect = "no" 254s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 254s if m2!=m: 254s continue 254s 254s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 254s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 254s __pyallitems = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 254s print('names in cat = %s' % repr(__pyallitems)) 254s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 254s print('names in cat -> %s' % repr(__pycitems)) 254s if len(__pycitems)==0: 254s __pydummy = ciffile['_space_group_symop.id'] 254s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 254s print('After category creation, names in cat ->' + repr(__pycitems)) 254s 254s __loop_range2 = range(len(ciffile[__pycitems[0]])) 254s for ns in __loop_range2: 254s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 254s bxyz,tran = Closest( axyz,a2,ciffile) 254s 254s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 254s 254s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 254s 254s if d>dmin and d %s' % repr(__pycitems)) 254s if len(__pycitems)==0: 254s __pydummy = ciffile['_model_site.label'] 254s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 254s print('After category creation, names in cat ->' + repr(__pycitems)) 254s 254s __loop_range1 = range(len(ciffile[__pycitems[0]])) 254s for __pi1 in __loop_range1: 254s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 254s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 254s 254s __pyallitems = {'_model_site.index', '_model_site.type_symbol', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.radius_contact', '_model_site.adp_matrix_beta'} 254s print('names in cat = %s' % repr(__pyallitems)) 254s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 254s print('names in cat -> %s' % repr(__pycitems)) 254s if len(__pycitems)==0: 254s __pydummy = ciffile['_model_site.label'] 254s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 254s print('After category creation, names in cat ->' + repr(__pycitems)) 254s 254s __loop_range2 = range(len(ciffile[__pycitems[0]])) 254s for __pi2 in __loop_range2: 254s if ciffile["_model_site.symop"][__pi2]!='1_555': 254s continue 254s 254s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 254s 254s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 254s 254s label = ciffile["_model_site.label"][__pi2] 254s 254s __pyallitems = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 254s print('names in cat = %s' % repr(__pyallitems)) 254s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 254s print('names in cat -> %s' % repr(__pycitems)) 254s if len(__pycitems)==0: 254s __pydummy = ciffile['_space_group_symop.id'] 254s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 254s print('After category creation, names in cat ->' + repr(__pycitems)) 254s 254s __loop_range3 = range(len(ciffile[__pycitems[0]])) 254s for ns in __loop_range3: 254s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) 254s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 254s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 254s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 254s tran = list( StarList([i,j,k])) 254s bxyz = drel_runtime.drel_add(axyz,tran) 254s 254s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 254s 254s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 254s 254s if dradc: 254s continue 254s 254s 254s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 254s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 254s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 254s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 254s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 254s 254s 254s 254s 254s 254s 254s 254s 254s 254s 254s 254s 254s Target id: _exptl_crystal.f_000 254s Target id: _geom_hbond.angle_dha 254s Found explicit loop category alias: a for geom_hbond 254s Found category used as item tag: subscribing 254s Set sub_subject to atom_site 254s Target id: _atom_sites_cartn_transform.mat_23 254s Target id: _atom_type.key 254s Target id: _refln.a_meas 254s Target id: _refln.f_calc 254s Target id: _cell.reciprocal_angle_alpha 254s Found explicit loop category alias: c for cell 254s Target id: _refine_diff.density_min 254s Target id: _refln.f_squared_meas 254s Target id: _cell.reciprocal_vector_c 254s Found explicit loop category alias: c for cell 254s Target id: _cell.vector_b 254s Target id: _cell.reciprocal_orthogonal_matrix 254s Target id: _atom_type_scat.dispersion_imag 254s Found explicit loop category alias: q for atom_type_scat 254s Target id: _refln.b_meas 254s Target id: _atom_site.type_symbol 254s Target id: _refln.f_squared_calc 254s Target id: _atom_site.fract_xyz 254s Found explicit loop category alias: a for atom_site 254s Target id: _cell.reciprocal_length_c 254s Target id: _atom_site.tensor_beta 254s Found explicit loop category alias: a for atom_site 254s Target id: _model_site.radius_contact 254s Found explicit loop category alias: m for model_site 254s Found category used as item tag: subscribing 254s Set sub_subject to atom_type 254s Target id: _space_group.crystal_system 254s Target id: _space_group_symop.t 254s Target id: _cell.orthogonal_matrix 254s Found explicit loop category alias: c for cell 254s Target id: _reflns.limit_min 254s Found explicit loop category alias: t for reflns 254s Target id: _cell.reciprocal_metric_tensor 254s Found explicit loop category alias: c for cell 254s Target id: _exptl_crystal_face.hkl 254s Found explicit loop category alias: f for exptl_crystal_face 254s Target id: _atom_sites_fract_transform.matrix 254s Found explicit loop category alias: a for atom_sites_fract_transform 254s Target id: _atom_sites_fract_transform.vector 254s Found explicit loop category alias: t for atom_sites_fract_transform 254s Target id: _cell.reciprocal_angle_beta 254s Found explicit loop category alias: c for cell 254s Target id: _refln.d_spacing 254s Target id: _space_group_symop.id 254s Target id: _refln.intensity_calc 254s Target id: _atom_sites_cartn_transform.mat_12 254s Target id: _refln.phase_calc 254s Target id: geom_angle 254s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 254s dmin = ciffile['_geom.bond_distance_min'] 254s __pyallitems = {'_model_site.index', '_model_site.type_symbol', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.radius_contact', '_model_site.adp_matrix_beta'} 254s print('names in cat = %s' % repr(__pyallitems)) 254s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 254s print('names in cat -> %s' % repr(__pycitems)) 254s if len(__pycitems)==0: 254s __pydummy = ciffile['_model_site.label'] 254s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 254s print('After category creation, names in cat ->' + repr(__pycitems)) 254s 254s __loop_range1 = range(len(ciffile[__pycitems[0]])) 254s for i in __loop_range1: 254s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 254s __pyallitems = {'_model_site.index', '_model_site.type_symbol', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.radius_contact', '_model_site.adp_matrix_beta'} 254s print('names in cat = %s' % repr(__pyallitems)) 254s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 254s print('names in cat -> %s' % repr(__pycitems)) 254s if len(__pycitems)==0: 254s __pydummy = ciffile['_model_site.label'] 254s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 254s print('After category creation, names in cat ->' + repr(__pycitems)) 254s 254s __loop_range2 = range(len(ciffile[__pycitems[0]])) 254s for j in __loop_range2: 254s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 254s continue 254s 254s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 254s 254s d1 = numpy.linalg.norm( v1) 254s 254s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 254s continue 254s 254s 254s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 254s 254s __pyallitems = {'_model_site.index', '_model_site.type_symbol', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.radius_contact', '_model_site.adp_matrix_beta'} 254s print('names in cat = %s' % repr(__pyallitems)) 254s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 254s print('names in cat -> %s' % repr(__pycitems)) 254s if len(__pycitems)==0: 254s __pydummy = ciffile['_model_site.label'] 254s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 254s print('After category creation, names in cat ->' + repr(__pycitems)) 254s 254s __loop_range3 = range(len(ciffile[__pycitems[0]])) 254s __loop_range3 = [a for a in __loop_range3 if a > j] 254s for k in __loop_range3: 254s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 254s continue 254s 254s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 254s 254s d2 = numpy.linalg.norm( v2) 254s 254s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 254s continue 254s 254s 254s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 254s 254s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 254s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 254s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 254s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 254s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 254s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 254s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 254s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 254s 254s 254s 254s 254s 254s 254s 254s 254s Target id: _diffrn_reflns_transf_matrix.tij 254s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 254s Target id: _atom_site_aniso.matrix_b 254s Found explicit loop category alias: a for atom_site_aniso 254s Target id: _atom_type_scat.hi_ang_fox_coeffs 254s Found explicit loop category alias: t for atom_type_scat 254s Target id: _atom_type.number_in_cell 254s Found explicit loop category alias: t for atom_type 254s Target id: _geom_hbond.distance_ha 254s Found explicit loop category alias: g for geom_hbond 254s Found category used as item tag: subscribing 254s Set sub_subject to atom_site 254s Found category used as item tag: subscribing 254s Set sub_subject to atom_site 254s Target id: geom_bond 254s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 254s dmin = ciffile['_geom.bond_distance_min'] 254s __pyallitems = {'_model_site.index', '_model_site.type_symbol', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.radius_contact', '_model_site.adp_matrix_beta'} 254s print('names in cat = %s' % repr(__pyallitems)) 254s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 254s print('names in cat -> %s' % repr(__pycitems)) 254s if len(__pycitems)==0: 254s __pydummy = ciffile['_model_site.label'] 254s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 254s print('After category creation, names in cat ->' + repr(__pycitems)) 254s 254s __loop_range1 = range(len(ciffile[__pycitems[0]])) 254s for i in __loop_range1: 254s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 254s __pyallitems = {'_model_site.index', '_model_site.type_symbol', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.radius_contact', '_model_site.adp_matrix_beta'} 254s print('names in cat = %s' % repr(__pyallitems)) 254s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 254s print('names in cat -> %s' % repr(__pycitems)) 254s if len(__pycitems)==0: 254s __pydummy = ciffile['_model_site.label'] 254s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 254s print('After category creation, names in cat ->' + repr(__pycitems)) 254s 254s __loop_range2 = range(len(ciffile[__pycitems[0]])) 254s for j in __loop_range2: 254s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 254s continue 254s 254s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 254s 254s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 254s continue 254s 254s 254s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 254s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 254s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 254s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 254s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 254s 254s 254s 254s 254s 254s 254s Target id: _model_site.cartn_xyz 254s Found explicit loop category alias: m for model_site 254s Target id: _exptl_crystal.colour 254s Target id: _space_group_symop.rt 254s Target id: _cell.reciprocal_angle_gamma 254s Found explicit loop category alias: c for cell 254s Target id: _atom_sites_cartn_transform.mat_22 254s Target id: _atom_sites_cartn_transform.mat_21 254s Target id: _space_group.multiplicity 254s Target id: _cell.reciprocal_vector_a 254s Found explicit loop category alias: c for cell 254s Target id: geom_torsion 254s Syntax error at position 1410, line 65550 token =, value = 254s Surrounding text: .atom_site_label_1 = m1.label 254s .atom_site_label_2 *= m2.label 254s .atom_site_label_3 = m3.label 254s 254s Syntax error in method for geom_torsion; leaving as is 254s ("", 'SyntaxError()') 254s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 254s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 254s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 254s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 254s ~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 254s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 254s tok = call_errorfunc(self.errorfunc, errtoken, self) 254s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 254s r = errorfunc(token) 254s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 254s raise SyntaxError 254s None 254s Target id: _atom_sites_cartn_transform.mat_32 254s Target id: _diffrn_standard_refln.hkl 254s Found explicit loop category alias: d for diffrn_standard_refln 254s Target id: _refln.b_calc 254s Target id: _cell_measurement_refln.hkl 254s Found explicit loop category alias: c for cell_measurement_refln 254s Target id: _atom_type.radius_contact 254s Target id: _cell.reciprocal_length_a 254s Target id: _model_site.adp_eigen_system 254s Target id: _atom_type_scat.dispersion_real 254s Found explicit loop category alias: q for atom_type_scat 254s Target id: _model_site.radius_bond 254s Found explicit loop category alias: m for model_site 254s Found category used as item tag: subscribing 254s Set sub_subject to atom_type 254s Target id: _model_site.fract_xyz 254s Found explicit loop category alias: m for model_site 254s Found category used as item tag: subscribing 254s Set sub_subject to atom_site 254s Target id: _diffrn_orient_refln.hkl 254s Found explicit loop category alias: a for diffrn_orient_refln 254s Target id: _geom_bond.distance 254s Found explicit loop category alias: b for geom_bond 254s Found category used as item tag: subscribing 254s Set sub_subject to atom_site 254s Target id: _atom_sites_cartn_transform.mat_13 254s Target id: _refine_diff.density_max 254s Target id: _reflns.limit_max 254s Found explicit loop category alias: t for reflns 254s Target id: _cell.convert_uij_to_betaij 254s Found explicit loop category alias: c for cell 254s Target id: _refln.f_squared_meas_su 254s Target id: _atom_site_aniso.type_symbol 254s Target id: _geom_angle.value 254s Found explicit loop category alias: a for geom_angle 254s Found category used as item tag: subscribing 254s Set sub_subject to atom_site 254s Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] 254s Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] 254s Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 254s Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] 254s Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] 254s Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"] 254s Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] 254s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 254s def SymKey (s,ciffile): 254s if s=='.': 254s n = 1 254s 254s else: 254s n = int( s[0]) 254s 254s SymKey = n 254s 254s 254s return SymKey 254s 254s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 254s def Closest (v,w,ciffile): 254s d = numpy.subtract(v,w) 254s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 254s 254s Closest = list( [drel_runtime.drel_add(v,t),t]) 254s 254s 254s return Closest 254s 254s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 254s def AtomType (s,ciffile): 254s m = len( s) 254s n = 1 254s 254s if m>1 and s[1] not in '0123456789': 254s n = 2 254s 254s 254s if m>2 and s[2] in '+-': 254s n = 3 254s 254s 254s if m>3 and s[3] in '+-': 254s n = 4 254s 254s 254s AtomType = s[0:n] 254s 254s 254s return AtomType 254s 254s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 254s def SeitzFromJones (j,ciffile): 254s joneschrs = "123456xyz/,+- " 254s s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') 254s 254s axis = 0 254s 254s sign = 1 254s 254s inum = 0 254s 254s for i in range(0,numpy.subtract(len( j),1)+1,1): 254s c = j[i] 254s if c not in joneschrs: 254s print( 'illegal char in symmetry xyz') 254s 254s 254s if c==' ': 254s continue 254s 254s 254s if c==',': 254s axis = drel_runtime.aug_add(axis,1) 254s inum = 0 254s 254s sign = 1 254s 254s 254s elif c=='+': 254s sign = drel_runtime.drel_dot(+1,1) 254s 254s elif c=='-': 254s sign = drel_runtime.drel_dot(-1,1) 254s 254s elif c=='x': 254s s[axis,0] = sign 254s 254s elif c=='y': 254s s[axis,1] = sign 254s 254s elif c=='z': 254s s[axis,2] = sign 254s 254s else: 254s if inum==0: 254s m = int( c) 254s 254s if inum==1 and c!='/': 254s print( 'illegal num in symmetry xyz') 254s 254s 254s if inum==2: 254s n = int( c) 254s if n==5: 254s print( 'illegal translation in symmetry xyz') 254s 254s 254s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 254s 254s sign = 1 254s 254s 254s 254s inum = drel_runtime.aug_add(inum,1) 254s 254s 254s 254s 254s 254s SeitzFromJones = s 254s 254s 254s return SeitzFromJones 255s . 255s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 255s def Symop (n,t,ciffile): 255s d = drel_runtime.drel_add(t,5) 255s Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) 255s 255s 255s return Symop 255s 255s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 255s def SymLat (s,ciffile): 255s if s[0]==' ': 255s v = StarList([5,5,5]) 255s 255s else: 255s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 255s 255s SymLat = numpy.subtract(v,5) 255s 255s 255s return SymLat 255s 255s Set sub_subject to space_group_symop 255s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 255s def SymEquiv (c,x,ciffile): 255s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 255s SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) 255s 255s 255s return SymEquiv 255s 255s CIF_CORE3.0.06 is a DDLm dictionary 255s Import mode All applied to following frames 255s ['_diffrn_refln.counts_bg_1', '_atom_site_aniso.u_33', '_geom_hbond.atom_site_label_d', '_diffrn_orient_matrix.ub_22', '_atom_site.label_component_6', '_diffrn_standard_refln.index_k', '_atom_site_aniso.b_13', '_atom_type.element_symbol', '_geom_contact.atom_site_label_2', '_diffrn_orient_refln.angle_omega', '_reflns.limit_h_min', '_reflns.limit_l_min', '_exptl_crystal_face.diffr_kappa', '_atom_type_scat.hi_ang_fox_c2', '_diffrn_orient_matrix.ub_31', '_atom_site.cartn_x_su', '_geom_torsion.site_symmetry_4', '_atom_site_aniso.u_33_su', '_atom_type_scat.cromer_mann_b2', '_diffrn_orient_refln.angle_kappa', '_diffrn_refln.counts_total', '_atom_site_aniso.b_23_su', '_cell_measurement_refln.index_k', '_diffrn_reflns_transf_matrix.12', '_diffrn_orient_refln.angle_chi', '_atom_site.cartn_y_su', '_cell.length_a', '_diffrn_refln.index_k', '_atom_site_aniso.u_23_su', '_diffrn_orient_matrix.ub_32', '_diffrn_refln.angle_psi', '_atom_site.label_component_4', '_cell_measurement_refln.index_h', '_atom_site_aniso.b_22', '_cell.angle_gamma_su', '_cell_measurement_refln.index_l', '_geom_torsion.atom_site_label_2', '_exptl_crystal_face.diffr_chi', '_geom_angle.site_symmetry_3', '_diffrn_refln.index_h', '_exptl_crystal_face.diffr_psi', '_geom_angle.site_symmetry_1', '_atom_sites_cartn_transform.vec_2', '_cell.angle_beta', '_atom_sites_fract_transform.mat_22', '_atom_site_aniso.b_11_su', '_atom_sites_fract_transform.mat_13', '_reflns.limit_k_min', '_diffrn_reflns_transf_matrix.13', '_geom_bond.atom_site_label_1', '_diffrn_refln.counts_bg_2', '_diffrn_reflns.limit_l_min', '_atom_site_aniso.u_11', '_atom_sites_cartn_transform.mat_11', '_diffrn_orient_matrix.ub_13', '_diffrn_reflns.limit_l_max', '_atom_sites_fract_transform.mat_11', '_display_colour.blue', '_refln.index_l', '_diffrn_orient_refln.angle_psi', '_atom_sites_fract_transform.mat_23', '_atom_type.atomic_mass', '_atom_sites_fract_transform.mat_31', '_geom_angle.atom_site_label_3', '_atom_site_aniso.b_33', '_atom_site_aniso.b_11', '_diffrn_reflns_transf_matrix.11', '_geom_bond.site_symmetry_1', '_atom_site.fract_y_su', '_geom_torsion.atom_site_label_4', '_reflns.limit_l_max', '_atom_site.fract_z_su', '_diffrn_refln.counts_peak', '_space_group.name_h-m_ref', '_atom_site.label_component_2', '_cell.angle_beta_su', '_atom_site_aniso.u_23', '_geom_torsion.site_symmetry_2', '_diffrn_orient_refln.index_l', '_atom_sites_cartn_transform.mat_33', '_geom_torsion.atom_site_label_3', '_atom_site.label_component_1', '_atom_sites_cartn_transform.mat_31', '_geom_angle.atom_site_label_1', '_diffrn_orient_refln.index_k', '_atom_sites_fract_transform.mat_33', '_atom_site_aniso.u_11_su', '_atom_sites_cartn_transform.mat_23', '_cell.length_b_su', '_exptl_crystal_appearance.hue', '_atom_site.label_component_3', '_geom_bond.atom_site_label_2', '_atom_site.fract_z', '_cell.angle_alpha_su', '_diffrn_orient_matrix.ub_11', '_atom_sites_fract_transform.vec_3', '_display_colour.red', '_diffrn_reflns_transf_matrix.31', '_atom_site.fract_y', '_atom_site_aniso.b_13_su', '_geom_torsion.site_symmetry_3', '_diffrn_reflns.limit_h_min', '_diffrn_standard_refln.index_h', '_cell.angle_gamma', '_atom_site_aniso.u_13_su', '_atom_type_scat.hi_ang_fox_c1', '_diffrn_reflns_transf_matrix.22', '_atom_site.label', '_atom_type.electron_count', '_atom_type_scat.cromer_mann_c', '_diffrn_orient_refln.index_h', '_model_site.symop', '_atom_site_aniso.u_22', '_geom_angle.site_symmetry_2', '_atom_site.fract_x', '_atom_type.atomic_number', '_diffrn_orient_matrix.ub_23', '_atom_site.cartn_z', '_atom_sites_fract_transform.mat_12', '_diffrn_orient_matrix.ub_12', '_atom_type_scat.cromer_mann_b1', '_geom_hbond.site_symmetry_h', '_atom_type.display_colour', '_atom_site_aniso.b_12_su', '_diffrn_refln.angle_phi', '_diffrn_refln.angle_theta', '_reflns.limit_h_max', '_geom_torsion.atom_site_label_1', '_atom_type_scat.hi_ang_fox_c0', '_diffrn_source.target', '_geom_torsion.site_symmetry_1', '_geom_hbond.atom_site_label_h', '_diffrn_reflns_transf_matrix.23', '_atom_type_scat.dispersion_imag_mo', '_diffrn_orient_matrix.ub_33', '_atom_site_aniso.b_23', '_exptl_crystal_face.index_h', '_refln.index_k', '_diffrn_refln.counts_net', '_diffrn_orient_matrix.ub_21', '_atom_site.cartn_x', '_atom_sites_cartn_transform.vec_1', '_cell.angle_alpha', '_atom_type_scat.cromer_mann_b4', '_atom_site.fract_x_su', '_geom_hbond.site_symmetry_d', '_atom_sites_cartn_transform.mat_12', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.cromer_mann_a3', '_cell.length_c', '_reflns.limit_k_max', '_exptl_crystal_face.index_k', '_diffrn_reflns_transf_matrix.21', '_diffrn_refln.angle_kappa', '_atom_site_aniso.b_22_su', '_diffrn_orient_refln.angle_theta', '_cell.length_a_su', '_atom_site_aniso.u_12_su', '_atom_type_scat.cromer_mann_a2', '_geom_contact.site_symmetry_1', '_atom_sites_cartn_transform.vec_3', '_atom_type.radius_bond', '_atom_sites_cartn_transform.mat_22', '_atom_site.cartn_y', '_atom_sites_cartn_transform.mat_21', '_atom_type_scat.dispersion_real_cu', '_atom_sites_fract_transform.mat_32', '_geom_contact.atom_site_label_1', '_geom_hbond.site_symmetry_a', '_atom_site_aniso.b_33_su', '_diffrn_refln.angle_chi', '_atom_sites_cartn_transform.mat_32', '_atom_sites_fract_transform.vec_1', '_cell.length_b', '_atom_site.cartn_z_su', '_atom_type_scat.cromer_mann_b3', '_atom_site_aniso.u_13', '_diffrn_refln.index_l', '_diffrn_reflns_transf_matrix.32', '_atom_site_aniso.b_12', '_atom_sites_fract_transform.vec_2', '_atom_type_scat.hi_ang_fox_c3', '_diffrn_orient_refln.angle_phi', '_geom_contact.site_symmetry_2', '_atom_type_scat.cromer_mann_a1', '_diffrn_reflns.limit_k_min', '_display_colour.green', '_refln.index_h', '_atom_type_scat.dispersion_real_mo', '_diffrn_reflns.limit_h_max', '_geom_hbond.atom_site_label_a', '_diffrn_standard_refln.index_l', '_diffrn_refln.angle_omega', '_exptl_crystal_face.diffr_phi', '_atom_sites_cartn_transform.mat_13', '_exptl_crystal_face.index_l', '_model_site.display_colour', '_atom_site_aniso.u_22_su', '_cell.length_c_su', '_diffrn_reflns.limit_k_max', '_space_group.name_schoenflies', '_atom_type_scat.cromer_mann_a4', '_atom_site.label_component_0', '_atom_site.label_component_5', '_atom_site_aniso.u_12', '_geom_bond.site_symmetry_2', '_display_colour.hue', '_diffrn_reflns_transf_matrix.33', '_atom_sites_fract_transform.mat_21'] 255s TEMPL_ATTR1.4.08 is a DDLm dictionary 255s Import mode All applied to following frames 255s [] 255s Loopable cats:[] 255s Expansion list:{} 255s Expansion cat/obj values: {} 255s Keys for categories{} 255s Added file:///tmp/autopkgtest.Sdh1QQ/build.422/src/dictionaries/templ_attr.cif to cached dictionaries 255s COM_VAL1.4.05 is a DDLm dictionary 255s Import mode All applied to following frames 255s [] 255s Loopable cats:[] 255s Expansion list:{} 255s Expansion cat/obj values: {} 255s Keys for categories{} 255s Added file:///tmp/autopkgtest.Sdh1QQ/build.422/src/dictionaries/templ_enum.cif to cached dictionaries 255s Loopable cats:['diffrn_standard_refln', 'diffrn_radiation_wavelength', 'geom_hbond', 'diffrn_orient_refln', 'atom_site_aniso', 'space_group_wyckoff', 'publ_author', 'diffrn_attenuator', 'refine_ls_class', 'publ_manuscript_incl_extra', 'atom_type', 'model_site', 'audit_link', 'reflns_class', 'display_colour', 'valence_ref', 'journal_index', 'reflns_shell', 'publ_body', 'geom_contact', 'citation_author', 'valence_param', 'diffrn_refln', 'atom_type_scat', 'publ_contact_author', 'space_group_symop', 'diffrn_scale_group', 'geom_angle', 'cell_measurement_refln', 'geom_bond', 'chemical_conn_atom', 'reflns_scale', 'chemical_conn_bond', 'geom_torsion', 'exptl_crystal_face', 'citation', 'refln', 'citation_editor', 'audit_contact_author', 'audit_author', 'atom_site', 'diffrn_reflns_class', 'space_group_generator'] 255s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 255s Expansion cat/obj values: {('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12']} 255s Keys for categories{'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'publ_author': [['_publ_author.name']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'refine_ls_class': [['_refine_ls_class.code']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'model_site': [['_model_site.label', '_model_site.symop']], 'audit_link': [['_audit_link.block_code']], 'reflns_class': [['_reflns_class.code']], 'display_colour': [['_display_colour.hue']], 'valence_ref': [['_valence_ref.id']], 'journal_index': [['_journal_index.id']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'publ_body': [['_publ_body.label']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'valence_param': [['_valence_param.id']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'publ_contact_author': [['_publ_contact_author.name']], 'space_group_symop': [['_space_group_symop.id']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'reflns_scale': [['_reflns_scale.group_code']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'citation': [['_citation.id']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'audit_contact_author': [['_audit_contact_author.name']], 'audit_author': [['_audit_author.name']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'space_group_generator': [['_space_group_generator.key']]} 255s Doing full dictionary initialisation 255s Target id: _diffrn_orient_matrix.ubij 255s Found explicit loop category alias: o for diffrn_orient_matrix 255s Target id: _space_group_symop.r 255s Target id: _refln.sin_theta_over_lambda 255s Found explicit loop category alias: r for refln 255s Target id: _cell.atomic_mass 255s Target id: _cell.metric_tensor 255s Found explicit loop category alias: c for cell 255s Target id: _geom_hbond.distance_da 255s Found explicit loop category alias: g for geom_hbond 255s Found category used as item tag: subscribing 255s Set sub_subject to atom_site 255s Found category used as item tag: subscribing 255s Set sub_subject to atom_site 255s Target id: _display_colour.rgb 255s Found explicit loop category alias: c for display_colour 255s Target id: _atom_site.cartn_xyz 255s Found explicit loop category alias: a for atom_site 255s Target id: _atom_site_aniso.matrix_u 255s Found explicit loop category alias: a for atom_site_aniso 255s Target id: _refln.form_factor_table 255s Found explicit loop category alias: r for refln 255s Target id: _exptl_crystal.density_diffrn 255s Target id: _refine_ls.f_calc_precision 255s Target id: _atom_type_scat.dispersion 255s Found explicit loop category alias: s for atom_type_scat 255s Target id: _refine_diff.density_rms 255s Target id: _refln.a_calc 255s Target id: _refln.f_meas 255s Target id: _model_site.adp_matrix_beta 255s Found explicit loop category alias: m for model_site 255s Set sub_subject to atom_site 255s Set sub_subject to space_group_symop 255s Target id: _refln.f_meas_su 255s Target id: _space_group_symop.seitz_matrix 255s Target id: _refine_ls.r_factor_all 255s Target id: _atom_type_scat.cromer_mann_coeffs 255s Found explicit loop category alias: t for atom_type_scat 255s Target id: _geom_contact.distance 255s Found explicit loop category alias: c for geom_contact 255s Found category used as item tag: subscribing 255s Set sub_subject to atom_site 255s Target id: _atom_sites_cartn_transform.mat_11 255s Target id: atom_type 255s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 255s typelist = list() 255s __pyallitems = {'_atom_site.Cartn_y_su', '_atom_site.disorder_assembly', '_atom_site_aniso.B_23_su', '_atom_site.fract_y', '_atom_site_aniso.B_22', '_atom_site.calc_flag', '_atom_site.label_component_6', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_12', '_atom_site.Cartn_x_su', '_atom_site.refinement_flags_occupancy', '_atom_site.Cartn_z', '_atom_site.Cartn_x', '_atom_site.Cartn_y', '_atom_site_aniso.U_13_su', '_atom_site.U_iso_or_equiv', '_atom_site.type_symbol', '_atom_site.calc_attached_atom', '_atom_site.label', '_atom_site.Wyckoff_symbol', '_atom_site.constraints', '_atom_site.chemical_conn_number', '_atom_site.occupancy_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_23', '_atom_site_aniso.U_23_su', '_atom_site_aniso.matrix_B', '_atom_site.fract_x', '_atom_site_aniso.ratio', '_atom_site.fract_xyz', '_atom_site.tensor_beta', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.B_12_su', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22', '_atom_site.description', '_atom_site.fract_y_su', '_atom_site.fract_z_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_11_su', '_atom_site.label_component_2', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_11_su', '_atom_site.restraints', '_atom_site_aniso.U_11', '_atom_site_aniso.U_12_su', '_atom_site.adp_type', '_atom_site_aniso.B_22_su', '_atom_site.occupancy', '_atom_site_aniso.B_13', '_atom_site.label_component_1', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_12', '_atom_site.label_component_4', '_atom_site.disorder_group', '_atom_site.refinement_flags', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_23', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.B_33_su', '_atom_site.fract_x_su', '_atom_site.site_symmetry_order', '_atom_site.B_iso_or_equiv', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_11', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_13', '_atom_site.label_component_3', '_atom_site_aniso.B_33', '_atom_site.fract_z', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_0', '_atom_site_aniso.U_22_su', '_atom_site.label_component_5', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Cartn_z_su', '_atom_site.attached_hydrogens'} 255s print('names in cat = %s' % repr(__pyallitems)) 255s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 255s print('names in cat -> %s' % repr(__pycitems)) 255s if len(__pycitems)==0: 255s __pydummy = ciffile['_atom_site.label'] 255s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 255s print('After category creation, names in cat ->' + repr(__pycitems)) 255s 255s __loop_range1 = range(len(ciffile[__pycitems[0]])) 255s for __pi1 in __loop_range1: 255s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 255s if type not in typelist: 255s typelist = drel_runtime.aug_append(typelist,type) 255s 255s 255s 255s for type in copy(typelist): 255s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 255s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 255s 255s 255s 255s Target id: _cell.volume 255s Found explicit loop category alias: c for cell 255s Target id: model_site 255s Found category used as item tag: subscribing 255s Set sub_subject to atom_type 255s Found category used as item tag: subscribing 255s Set sub_subject to atom_type 255s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 255s atomlist = list() 255s __pyallitems = {'_atom_site.Cartn_y_su', '_atom_site.disorder_assembly', '_atom_site_aniso.B_23_su', '_atom_site.fract_y', '_atom_site_aniso.B_22', '_atom_site.calc_flag', '_atom_site.label_component_6', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_12', '_atom_site.Cartn_x_su', '_atom_site.refinement_flags_occupancy', '_atom_site.Cartn_z', '_atom_site.Cartn_x', '_atom_site.Cartn_y', '_atom_site_aniso.U_13_su', '_atom_site.U_iso_or_equiv', '_atom_site.type_symbol', '_atom_site.calc_attached_atom', '_atom_site.label', '_atom_site.Wyckoff_symbol', '_atom_site.constraints', '_atom_site.chemical_conn_number', '_atom_site.occupancy_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_23', '_atom_site_aniso.U_23_su', '_atom_site_aniso.matrix_B', '_atom_site.fract_x', '_atom_site_aniso.ratio', '_atom_site.fract_xyz', '_atom_site.tensor_beta', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.B_12_su', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22', '_atom_site.description', '_atom_site.fract_y_su', '_atom_site.fract_z_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_11_su', '_atom_site.label_component_2', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_11_su', '_atom_site.restraints', '_atom_site_aniso.U_11', '_atom_site_aniso.U_12_su', '_atom_site.adp_type', '_atom_site_aniso.B_22_su', '_atom_site.occupancy', '_atom_site_aniso.B_13', '_atom_site.label_component_1', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_12', '_atom_site.label_component_4', '_atom_site.disorder_group', '_atom_site.refinement_flags', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_23', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.B_33_su', '_atom_site.fract_x_su', '_atom_site.site_symmetry_order', '_atom_site.B_iso_or_equiv', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_11', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_13', '_atom_site.label_component_3', '_atom_site_aniso.B_33', '_atom_site.fract_z', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_0', '_atom_site_aniso.U_22_su', '_atom_site.label_component_5', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Cartn_z_su', '_atom_site.attached_hydrogens'} 255s print('names in cat = %s' % repr(__pyallitems)) 255s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 255s print('names in cat -> %s' % repr(__pycitems)) 255s if len(__pycitems)==0: 255s __pydummy = ciffile['_atom_site.label'] 255s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 255s print('After category creation, names in cat ->' + repr(__pycitems)) 255s 255s __loop_range1 = range(len(ciffile[__pycitems[0]])) 255s for __pi1 in __loop_range1: 255s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 255s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 255s 255s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 255s 255s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 255s 255s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 255s 255s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 255s 255s 255s molelist = list() 255s dmin = ciffile['_geom.bond_distance_min'] 255s m = 0 255s n = 0 255s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 255s if m1!=0: 255s continue 255s 255s m = drel_runtime.aug_add(m,1) 255s 255s n = drel_runtime.aug_add(n,1) 255s 255s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 255s 255s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 255s 255s while True: 255s connect = "no" 255s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 255s if m2!=m: 255s continue 255s 255s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 255s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 255s __pyallitems = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 255s print('names in cat = %s' % repr(__pyallitems)) 255s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 255s print('names in cat -> %s' % repr(__pycitems)) 255s if len(__pycitems)==0: 255s __pydummy = ciffile['_space_group_symop.id'] 255s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 255s print('After category creation, names in cat ->' + repr(__pycitems)) 255s 255s __loop_range2 = range(len(ciffile[__pycitems[0]])) 255s for ns in __loop_range2: 255s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 255s bxyz,tran = Closest( axyz,a2,ciffile) 255s 255s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 255s 255s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 255s 255s if d>dmin and d %s' % repr(__pycitems)) 255s if len(__pycitems)==0: 255s __pydummy = ciffile['_model_site.label'] 255s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 255s print('After category creation, names in cat ->' + repr(__pycitems)) 255s 255s __loop_range1 = range(len(ciffile[__pycitems[0]])) 255s for __pi1 in __loop_range1: 255s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 255s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 255s 255s __pyallitems = {'_model_site.index', '_model_site.type_symbol', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.radius_contact', '_model_site.adp_matrix_beta'} 255s print('names in cat = %s' % repr(__pyallitems)) 255s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 255s print('names in cat -> %s' % repr(__pycitems)) 255s if len(__pycitems)==0: 255s __pydummy = ciffile['_model_site.label'] 255s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 255s print('After category creation, names in cat ->' + repr(__pycitems)) 255s 255s __loop_range2 = range(len(ciffile[__pycitems[0]])) 255s for __pi2 in __loop_range2: 255s if ciffile["_model_site.symop"][__pi2]!='1_555': 255s continue 255s 255s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 255s 255s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 255s 255s label = ciffile["_model_site.label"][__pi2] 255s 255s __pyallitems = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 255s print('names in cat = %s' % repr(__pyallitems)) 255s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 255s print('names in cat -> %s' % repr(__pycitems)) 255s if len(__pycitems)==0: 255s __pydummy = ciffile['_space_group_symop.id'] 255s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 255s print('After category creation, names in cat ->' + repr(__pycitems)) 255s 255s __loop_range3 = range(len(ciffile[__pycitems[0]])) 255s for ns in __loop_range3: 255s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) 255s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 255s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 255s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 255s tran = list( StarList([i,j,k])) 255s bxyz = drel_runtime.drel_add(axyz,tran) 255s 255s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 255s 255s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 255s 255s if dradc: 255s continue 255s 255s 255s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 255s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 255s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 255s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 255s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 255s 255s 255s 255s 255s 255s 255s 255s 255s 255s 255s 255s 255s Target id: _exptl_crystal.f_000 255s Target id: _geom_hbond.angle_dha 255s Found explicit loop category alias: a for geom_hbond 255s Found category used as item tag: subscribing 255s Set sub_subject to atom_site 255s Target id: _atom_sites_cartn_transform.mat_23 255s Target id: _atom_type.key 255s Target id: _refln.a_meas 255s Target id: _refln.f_calc 255s Target id: _cell.reciprocal_angle_alpha 255s Found explicit loop category alias: c for cell 255s Target id: _refine_diff.density_min 255s Target id: _refln.f_squared_meas 255s Target id: _cell.reciprocal_vector_c 255s Found explicit loop category alias: c for cell 255s Target id: _cell.vector_b 255s Target id: _cell.reciprocal_orthogonal_matrix 255s Target id: _atom_type_scat.dispersion_imag 255s Found explicit loop category alias: q for atom_type_scat 255s Target id: _refln.b_meas 255s Target id: _atom_site.type_symbol 255s Target id: _refln.f_squared_calc 255s Target id: _atom_site.fract_xyz 255s Found explicit loop category alias: a for atom_site 255s Target id: _cell.reciprocal_length_c 255s Target id: _atom_site.tensor_beta 255s Found explicit loop category alias: a for atom_site 255s Target id: _model_site.radius_contact 255s Found explicit loop category alias: m for model_site 255s Found category used as item tag: subscribing 255s Set sub_subject to atom_type 255s Target id: _space_group.crystal_system 255s Target id: _space_group_symop.t 255s Target id: _cell.orthogonal_matrix 255s Found explicit loop category alias: c for cell 255s Target id: _reflns.limit_min 255s Found explicit loop category alias: t for reflns 255s Target id: _cell.reciprocal_metric_tensor 255s Found explicit loop category alias: c for cell 255s Target id: _exptl_crystal_face.hkl 255s Found explicit loop category alias: f for exptl_crystal_face 255s Target id: _atom_sites_fract_transform.matrix 255s Found explicit loop category alias: a for atom_sites_fract_transform 255s Target id: _atom_sites_fract_transform.vector 255s Found explicit loop category alias: t for atom_sites_fract_transform 255s Target id: _cell.reciprocal_angle_beta 255s Found explicit loop category alias: c for cell 255s Target id: _refln.d_spacing 255s Target id: _space_group_symop.id 255s Target id: _refln.intensity_calc 255s Target id: _atom_sites_cartn_transform.mat_12 255s Target id: _refln.phase_calc 255s Target id: geom_angle 255s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 255s dmin = ciffile['_geom.bond_distance_min'] 255s __pyallitems = {'_model_site.index', '_model_site.type_symbol', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.radius_contact', '_model_site.adp_matrix_beta'} 255s print('names in cat = %s' % repr(__pyallitems)) 255s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 255s print('names in cat -> %s' % repr(__pycitems)) 255s if len(__pycitems)==0: 255s __pydummy = ciffile['_model_site.label'] 255s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 255s print('After category creation, names in cat ->' + repr(__pycitems)) 255s 255s __loop_range1 = range(len(ciffile[__pycitems[0]])) 255s for i in __loop_range1: 255s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 255s __pyallitems = {'_model_site.index', '_model_site.type_symbol', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.radius_contact', '_model_site.adp_matrix_beta'} 255s print('names in cat = %s' % repr(__pyallitems)) 255s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 255s print('names in cat -> %s' % repr(__pycitems)) 255s if len(__pycitems)==0: 255s __pydummy = ciffile['_model_site.label'] 255s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 255s print('After category creation, names in cat ->' + repr(__pycitems)) 255s 255s __loop_range2 = range(len(ciffile[__pycitems[0]])) 255s for j in __loop_range2: 255s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 255s continue 255s 255s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 255s 255s d1 = numpy.linalg.norm( v1) 255s 255s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 255s continue 255s 255s 255s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 255s 255s __pyallitems = {'_model_site.index', '_model_site.type_symbol', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.radius_contact', '_model_site.adp_matrix_beta'} 255s print('names in cat = %s' % repr(__pyallitems)) 255s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 255s print('names in cat -> %s' % repr(__pycitems)) 255s if len(__pycitems)==0: 255s __pydummy = ciffile['_model_site.label'] 255s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 255s print('After category creation, names in cat ->' + repr(__pycitems)) 255s 255s __loop_range3 = range(len(ciffile[__pycitems[0]])) 255s __loop_range3 = [a for a in __loop_range3 if a > j] 255s for k in __loop_range3: 255s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 255s continue 255s 255s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 255s 255s d2 = numpy.linalg.norm( v2) 255s 255s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 255s continue 255s 255s 255s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 255s 255s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 255s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 255s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 255s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 255s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 255s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 255s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 255s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 255s 255s 255s 255s 255s 255s 255s 255s 255s Target id: _diffrn_reflns_transf_matrix.tij 255s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 255s Target id: _atom_site_aniso.matrix_b 255s Found explicit loop category alias: a for atom_site_aniso 255s Target id: _atom_type_scat.hi_ang_fox_coeffs 255s Found explicit loop category alias: t for atom_type_scat 255s Target id: _atom_type.number_in_cell 255s Found explicit loop category alias: t for atom_type 255s Target id: _geom_hbond.distance_ha 255s Found explicit loop category alias: g for geom_hbond 255s Found category used as item tag: subscribing 255s Set sub_subject to atom_site 255s Found category used as item tag: subscribing 255s Set sub_subject to atom_site 255s Target id: geom_bond 255s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 255s dmin = ciffile['_geom.bond_distance_min'] 255s __pyallitems = {'_model_site.index', '_model_site.type_symbol', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.radius_contact', '_model_site.adp_matrix_beta'} 255s print('names in cat = %s' % repr(__pyallitems)) 255s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 255s print('names in cat -> %s' % repr(__pycitems)) 255s if len(__pycitems)==0: 255s __pydummy = ciffile['_model_site.label'] 255s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 255s print('After category creation, names in cat ->' + repr(__pycitems)) 255s 255s __loop_range1 = range(len(ciffile[__pycitems[0]])) 255s for i in __loop_range1: 255s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 255s __pyallitems = {'_model_site.index', '_model_site.type_symbol', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.radius_contact', '_model_site.adp_matrix_beta'} 255s print('names in cat = %s' % repr(__pyallitems)) 255s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 255s print('names in cat -> %s' % repr(__pycitems)) 255s if len(__pycitems)==0: 255s __pydummy = ciffile['_model_site.label'] 255s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 255s print('After category creation, names in cat ->' + repr(__pycitems)) 255s 255s __loop_range2 = range(len(ciffile[__pycitems[0]])) 255s for j in __loop_range2: 255s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 255s continue 255s 255s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 255s 255s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 255s continue 255s 255s 255s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 255s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 255s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 255s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 255s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 255s 255s 255s 255s 255s 256s 256s Target id: _model_site.cartn_xyz 256s Found explicit loop category alias: m for model_site 256s Target id: _exptl_crystal.colour 256s Target id: _space_group_symop.rt 256s Target id: _cell.reciprocal_angle_gamma 256s Found explicit loop category alias: c for cell 256s Target id: _atom_sites_cartn_transform.mat_22 256s Target id: _atom_sites_cartn_transform.mat_21 256s Target id: _space_group.multiplicity 256s Target id: _cell.reciprocal_vector_a 256s Found explicit loop category alias: c for cell 256s Target id: geom_torsion 256s Syntax error at position 1410, line 71604 token =, value = 256s Surrounding text: .atom_site_label_1 = m1.label 256s .atom_site_label_2 *= m2.label 256s .atom_site_label_3 = m3.label 256s 256s Syntax error in method for geom_torsion; leaving as is 256s ("", 'SyntaxError()') 256s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 256s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 256s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 256s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 256s ~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 256s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 256s tok = call_errorfunc(self.errorfunc, errtoken, self) 256s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 256s r = errorfunc(token) 256s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 256s raise SyntaxError 256s None 256s Target id: _atom_sites_cartn_transform.mat_32 256s Target id: _diffrn_standard_refln.hkl 256s Found explicit loop category alias: d for diffrn_standard_refln 256s Target id: _refln.b_calc 256s Target id: _cell_measurement_refln.hkl 256s Found explicit loop category alias: c for cell_measurement_refln 256s Target id: _atom_type.radius_contact 256s Target id: _cell.reciprocal_length_a 256s Target id: _model_site.adp_eigen_system 256s Target id: _atom_type_scat.dispersion_real 256s Found explicit loop category alias: q for atom_type_scat 256s Target id: _model_site.radius_bond 256s Found explicit loop category alias: m for model_site 256s Found category used as item tag: subscribing 256s Set sub_subject to atom_type 256s Target id: _model_site.fract_xyz 256s Found explicit loop category alias: m for model_site 256s Found category used as item tag: subscribing 256s Set sub_subject to atom_site 256s Target id: _diffrn_orient_refln.hkl 256s Found explicit loop category alias: a for diffrn_orient_refln 256s Target id: _geom_bond.distance 256s Found explicit loop category alias: b for geom_bond 256s Found category used as item tag: subscribing 256s Set sub_subject to atom_site 256s Target id: _atom_sites_cartn_transform.mat_13 256s Target id: _refine_diff.density_max 256s Target id: _reflns.limit_max 256s Found explicit loop category alias: t for reflns 256s Target id: _cell.convert_uij_to_betaij 256s Found explicit loop category alias: c for cell 256s Target id: _refln.f_squared_meas_su 256s Target id: _atom_site_aniso.type_symbol 256s Target id: _geom_angle.value 256s Found explicit loop category alias: a for geom_angle 256s Found category used as item tag: subscribing 256s Set sub_subject to atom_site 256s Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] 256s Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] 256s Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 256s Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] 256s Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] 256s Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"] 256s Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] 256s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 256s def SymKey (s,ciffile): 256s if s=='.': 256s n = 1 256s 256s else: 256s n = int( s[0]) 256s 256s SymKey = n 256s 256s 256s return SymKey 256s 256s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 256s def Closest (v,w,ciffile): 256s d = numpy.subtract(v,w) 256s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 256s 256s Closest = list( [drel_runtime.drel_add(v,t),t]) 256s 256s 256s return Closest 256s 256s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 256s def AtomType (s,ciffile): 256s m = len( s) 256s n = 1 256s 256s if m>1 and s[1] not in '0123456789': 256s n = 2 256s 256s 256s if m>2 and s[2] in '+-': 256s n = 3 256s 256s 256s if m>3 and s[3] in '+-': 256s n = 4 256s 256s 256s AtomType = s[0:n] 256s 256s 256s return AtomType 256s 256s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 256s def SeitzFromJones (j,ciffile): 256s joneschrs = "123456xyz/,+- " 256s s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') 256s 256s axis = 0 256s 256s sign = 1 256s 256s inum = 0 256s 256s for i in range(0,numpy.subtract(len( j),1)+1,1): 256s c = j[i] 256s if c not in joneschrs: 256s print( 'illegal char in symmetry xyz') 256s 256s 256s if c==' ': 256s continue 256s 256s 256s if c==',': 256s axis = drel_runtime.aug_add(axis,1) 256s inum = 0 256s 256s sign = 1 256s 256s 256s elif c=='+': 256s sign = drel_runtime.drel_dot(+1,1) 256s 256s elif c=='-': 256s sign = drel_runtime.drel_dot(-1,1) 256s 256s elif c=='x': 256s s[axis,0] = sign 256s 256s elif c=='y': 256s s[axis,1] = sign 256s 256s elif c=='z': 256s s[axis,2] = sign 256s 256s else: 256s if inum==0: 256s m = int( c) 256s 256s if inum==1 and c!='/': 256s print( 'illegal num in symmetry xyz') 256s 256s 256s if inum==2: 256s n = int( c) 256s if n==5: 256s print( 'illegal translation in symmetry xyz') 256s 256s 256s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 256s 256s sign = 1 256s 256s 256s 256s inum = drel_runtime.aug_add(inum,1) 256s 256s 256s 256s 256s 256s SeitzFromJones = s 256s 256s 256s return SeitzFromJones 257s . 257s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 257s def Symop (n,t,ciffile): 257s d = drel_runtime.drel_add(t,5) 257s Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) 257s 257s 257s return Symop 257s 257s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 257s def SymLat (s,ciffile): 257s if s[0]==' ': 257s v = StarList([5,5,5]) 257s 257s else: 257s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 257s 257s SymLat = numpy.subtract(v,5) 257s 257s 257s return SymLat 257s 257s Set sub_subject to space_group_symop 257s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 257s def SymEquiv (c,x,ciffile): 257s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 257s SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) 257s 257s 257s return SymEquiv 257s 257s CIF_CORE3.0.06 is a DDLm dictionary 257s Import mode All applied to following frames 257s ['_diffrn_refln.counts_bg_1', '_atom_site_aniso.u_33', '_geom_hbond.atom_site_label_d', '_diffrn_orient_matrix.ub_22', '_atom_site.label_component_6', '_diffrn_standard_refln.index_k', '_atom_site_aniso.b_13', '_atom_type.element_symbol', '_geom_contact.atom_site_label_2', '_diffrn_orient_refln.angle_omega', '_reflns.limit_h_min', '_reflns.limit_l_min', '_exptl_crystal_face.diffr_kappa', '_atom_type_scat.hi_ang_fox_c2', '_diffrn_orient_matrix.ub_31', '_atom_site.cartn_x_su', '_geom_torsion.site_symmetry_4', '_atom_site_aniso.u_33_su', '_atom_type_scat.cromer_mann_b2', '_diffrn_orient_refln.angle_kappa', '_diffrn_refln.counts_total', '_atom_site_aniso.b_23_su', '_cell_measurement_refln.index_k', '_diffrn_reflns_transf_matrix.12', '_diffrn_orient_refln.angle_chi', '_atom_site.cartn_y_su', '_cell.length_a', '_diffrn_refln.index_k', '_atom_site_aniso.u_23_su', '_diffrn_orient_matrix.ub_32', '_diffrn_refln.angle_psi', '_atom_site.label_component_4', '_cell_measurement_refln.index_h', '_atom_site_aniso.b_22', '_cell.angle_gamma_su', '_cell_measurement_refln.index_l', '_geom_torsion.atom_site_label_2', '_exptl_crystal_face.diffr_chi', '_geom_angle.site_symmetry_3', '_diffrn_refln.index_h', '_exptl_crystal_face.diffr_psi', '_geom_angle.site_symmetry_1', '_atom_sites_cartn_transform.vec_2', '_cell.angle_beta', '_atom_sites_fract_transform.mat_22', '_atom_site_aniso.b_11_su', '_atom_sites_fract_transform.mat_13', '_reflns.limit_k_min', '_diffrn_reflns_transf_matrix.13', '_geom_bond.atom_site_label_1', '_diffrn_refln.counts_bg_2', '_diffrn_reflns.limit_l_min', '_atom_site_aniso.u_11', '_atom_sites_cartn_transform.mat_11', '_diffrn_orient_matrix.ub_13', '_diffrn_reflns.limit_l_max', '_atom_sites_fract_transform.mat_11', '_display_colour.blue', '_refln.index_l', '_diffrn_orient_refln.angle_psi', '_atom_sites_fract_transform.mat_23', '_atom_type.atomic_mass', '_atom_sites_fract_transform.mat_31', '_geom_angle.atom_site_label_3', '_atom_site_aniso.b_33', '_atom_site_aniso.b_11', '_diffrn_reflns_transf_matrix.11', '_geom_bond.site_symmetry_1', '_atom_site.fract_y_su', '_geom_torsion.atom_site_label_4', '_reflns.limit_l_max', '_atom_site.fract_z_su', '_diffrn_refln.counts_peak', '_space_group.name_h-m_ref', '_atom_site.label_component_2', '_cell.angle_beta_su', '_atom_site_aniso.u_23', '_geom_torsion.site_symmetry_2', '_diffrn_orient_refln.index_l', '_atom_sites_cartn_transform.mat_33', '_geom_torsion.atom_site_label_3', '_atom_site.label_component_1', '_atom_sites_cartn_transform.mat_31', '_geom_angle.atom_site_label_1', '_diffrn_orient_refln.index_k', '_atom_sites_fract_transform.mat_33', '_atom_site_aniso.u_11_su', '_atom_sites_cartn_transform.mat_23', '_cell.length_b_su', '_exptl_crystal_appearance.hue', '_atom_site.label_component_3', '_geom_bond.atom_site_label_2', '_atom_site.fract_z', '_cell.angle_alpha_su', '_diffrn_orient_matrix.ub_11', '_atom_sites_fract_transform.vec_3', '_display_colour.red', '_diffrn_reflns_transf_matrix.31', '_atom_site.fract_y', '_atom_site_aniso.b_13_su', '_geom_torsion.site_symmetry_3', '_diffrn_reflns.limit_h_min', '_diffrn_standard_refln.index_h', '_cell.angle_gamma', '_atom_site_aniso.u_13_su', '_atom_type_scat.hi_ang_fox_c1', '_diffrn_reflns_transf_matrix.22', '_atom_site.label', '_atom_type.electron_count', '_atom_type_scat.cromer_mann_c', '_diffrn_orient_refln.index_h', '_model_site.symop', '_atom_site_aniso.u_22', '_geom_angle.site_symmetry_2', '_atom_site.fract_x', '_atom_type.atomic_number', '_diffrn_orient_matrix.ub_23', '_atom_site.cartn_z', '_atom_sites_fract_transform.mat_12', '_diffrn_orient_matrix.ub_12', '_atom_type_scat.cromer_mann_b1', '_geom_hbond.site_symmetry_h', '_atom_type.display_colour', '_atom_site_aniso.b_12_su', '_diffrn_refln.angle_phi', '_diffrn_refln.angle_theta', '_reflns.limit_h_max', '_geom_torsion.atom_site_label_1', '_atom_type_scat.hi_ang_fox_c0', '_diffrn_source.target', '_geom_torsion.site_symmetry_1', '_geom_hbond.atom_site_label_h', '_diffrn_reflns_transf_matrix.23', '_atom_type_scat.dispersion_imag_mo', '_diffrn_orient_matrix.ub_33', '_atom_site_aniso.b_23', '_exptl_crystal_face.index_h', '_refln.index_k', '_diffrn_refln.counts_net', '_diffrn_orient_matrix.ub_21', '_atom_site.cartn_x', '_atom_sites_cartn_transform.vec_1', '_cell.angle_alpha', '_atom_type_scat.cromer_mann_b4', '_atom_site.fract_x_su', '_geom_hbond.site_symmetry_d', '_atom_sites_cartn_transform.mat_12', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.cromer_mann_a3', '_cell.length_c', '_reflns.limit_k_max', '_exptl_crystal_face.index_k', '_diffrn_reflns_transf_matrix.21', '_diffrn_refln.angle_kappa', '_atom_site_aniso.b_22_su', '_diffrn_orient_refln.angle_theta', '_cell.length_a_su', '_atom_site_aniso.u_12_su', '_atom_type_scat.cromer_mann_a2', '_geom_contact.site_symmetry_1', '_atom_sites_cartn_transform.vec_3', '_atom_type.radius_bond', '_atom_sites_cartn_transform.mat_22', '_atom_site.cartn_y', '_atom_sites_cartn_transform.mat_21', '_atom_type_scat.dispersion_real_cu', '_atom_sites_fract_transform.mat_32', '_geom_contact.atom_site_label_1', '_geom_hbond.site_symmetry_a', '_atom_site_aniso.b_33_su', '_diffrn_refln.angle_chi', '_atom_sites_cartn_transform.mat_32', '_atom_sites_fract_transform.vec_1', '_cell.length_b', '_atom_site.cartn_z_su', '_atom_type_scat.cromer_mann_b3', '_atom_site_aniso.u_13', '_diffrn_refln.index_l', '_diffrn_reflns_transf_matrix.32', '_atom_site_aniso.b_12', '_atom_sites_fract_transform.vec_2', '_atom_type_scat.hi_ang_fox_c3', '_diffrn_orient_refln.angle_phi', '_geom_contact.site_symmetry_2', '_atom_type_scat.cromer_mann_a1', '_diffrn_reflns.limit_k_min', '_display_colour.green', '_refln.index_h', '_atom_type_scat.dispersion_real_mo', '_diffrn_reflns.limit_h_max', '_geom_hbond.atom_site_label_a', '_diffrn_standard_refln.index_l', '_diffrn_refln.angle_omega', '_exptl_crystal_face.diffr_phi', '_atom_sites_cartn_transform.mat_13', '_exptl_crystal_face.index_l', '_model_site.display_colour', '_atom_site_aniso.u_22_su', '_cell.length_c_su', '_diffrn_reflns.limit_k_max', '_space_group.name_schoenflies', '_atom_type_scat.cromer_mann_a4', '_atom_site.label_component_0', '_atom_site.label_component_5', '_atom_site_aniso.u_12', '_geom_bond.site_symmetry_2', '_display_colour.hue', '_diffrn_reflns_transf_matrix.33', '_atom_sites_fract_transform.mat_21'] 257s TEMPL_ATTR1.4.08 is a DDLm dictionary 257s Import mode All applied to following frames 257s [] 257s Loopable cats:[] 257s Expansion list:{} 257s Expansion cat/obj values: {} 257s Keys for categories{} 257s Added file:///tmp/autopkgtest.Sdh1QQ/build.422/src/dictionaries/templ_attr.cif to cached dictionaries 257s COM_VAL1.4.05 is a DDLm dictionary 257s Import mode All applied to following frames 257s [] 257s Loopable cats:[] 257s Expansion list:{} 257s Expansion cat/obj values: {} 257s Keys for categories{} 257s Added file:///tmp/autopkgtest.Sdh1QQ/build.422/src/dictionaries/templ_enum.cif to cached dictionaries 257s Loopable cats:['diffrn_standard_refln', 'diffrn_radiation_wavelength', 'geom_hbond', 'diffrn_orient_refln', 'atom_site_aniso', 'space_group_wyckoff', 'publ_author', 'diffrn_attenuator', 'refine_ls_class', 'publ_manuscript_incl_extra', 'atom_type', 'model_site', 'audit_link', 'reflns_class', 'display_colour', 'valence_ref', 'journal_index', 'reflns_shell', 'publ_body', 'geom_contact', 'citation_author', 'valence_param', 'diffrn_refln', 'atom_type_scat', 'publ_contact_author', 'space_group_symop', 'diffrn_scale_group', 'geom_angle', 'cell_measurement_refln', 'geom_bond', 'chemical_conn_atom', 'reflns_scale', 'chemical_conn_bond', 'geom_torsion', 'exptl_crystal_face', 'citation', 'refln', 'citation_editor', 'audit_contact_author', 'audit_author', 'atom_site', 'diffrn_reflns_class', 'space_group_generator'] 258s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 258s Expansion cat/obj values: {('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12']} 258s Keys for categories{'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'publ_author': [['_publ_author.name']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'refine_ls_class': [['_refine_ls_class.code']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'model_site': [['_model_site.label', '_model_site.symop']], 'audit_link': [['_audit_link.block_code']], 'reflns_class': [['_reflns_class.code']], 'display_colour': [['_display_colour.hue']], 'valence_ref': [['_valence_ref.id']], 'journal_index': [['_journal_index.id']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'publ_body': [['_publ_body.label']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'valence_param': [['_valence_param.id']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'publ_contact_author': [['_publ_contact_author.name']], 'space_group_symop': [['_space_group_symop.id']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'reflns_scale': [['_reflns_scale.group_code']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'citation': [['_citation.id']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'audit_contact_author': [['_audit_contact_author.name']], 'audit_author': [['_audit_author.name']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'space_group_generator': [['_space_group_generator.key']]} 258s Doing full dictionary initialisation 258s Target id: _diffrn_orient_matrix.ubij 258s Found explicit loop category alias: o for diffrn_orient_matrix 258s Target id: _space_group_symop.r 258s Target id: _refln.sin_theta_over_lambda 258s Found explicit loop category alias: r for refln 258s Target id: _cell.atomic_mass 258s Target id: _cell.metric_tensor 258s Found explicit loop category alias: c for cell 258s Target id: _geom_hbond.distance_da 258s Found explicit loop category alias: g for geom_hbond 258s Found category used as item tag: subscribing 258s Set sub_subject to atom_site 258s Found category used as item tag: subscribing 258s Set sub_subject to atom_site 258s Target id: _display_colour.rgb 258s Found explicit loop category alias: c for display_colour 258s Target id: _atom_site.cartn_xyz 258s Found explicit loop category alias: a for atom_site 258s Target id: _atom_site_aniso.matrix_u 258s Found explicit loop category alias: a for atom_site_aniso 258s Target id: _refln.form_factor_table 258s Found explicit loop category alias: r for refln 258s Target id: _exptl_crystal.density_diffrn 258s Target id: _refine_ls.f_calc_precision 258s Target id: _atom_type_scat.dispersion 258s Found explicit loop category alias: s for atom_type_scat 258s Target id: _refine_diff.density_rms 258s Target id: _refln.a_calc 258s Target id: _refln.f_meas 258s Target id: _model_site.adp_matrix_beta 258s Found explicit loop category alias: m for model_site 258s Set sub_subject to atom_site 258s Set sub_subject to space_group_symop 258s Target id: _refln.f_meas_su 258s Target id: _space_group_symop.seitz_matrix 258s Target id: _refine_ls.r_factor_all 258s Target id: _atom_type_scat.cromer_mann_coeffs 258s Found explicit loop category alias: t for atom_type_scat 258s Target id: _geom_contact.distance 258s Found explicit loop category alias: c for geom_contact 258s Found category used as item tag: subscribing 258s Set sub_subject to atom_site 258s Target id: _atom_sites_cartn_transform.mat_11 258s Target id: atom_type 258s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 258s typelist = list() 258s __pyallitems = {'_atom_site.Cartn_y_su', '_atom_site.disorder_assembly', '_atom_site_aniso.B_23_su', '_atom_site.fract_y', '_atom_site_aniso.B_22', '_atom_site.calc_flag', '_atom_site.label_component_6', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_12', '_atom_site.Cartn_x_su', '_atom_site.refinement_flags_occupancy', '_atom_site.Cartn_z', '_atom_site.Cartn_x', '_atom_site.Cartn_y', '_atom_site_aniso.U_13_su', '_atom_site.U_iso_or_equiv', '_atom_site.type_symbol', '_atom_site.calc_attached_atom', '_atom_site.label', '_atom_site.Wyckoff_symbol', '_atom_site.constraints', '_atom_site.chemical_conn_number', '_atom_site.occupancy_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_23', '_atom_site_aniso.U_23_su', '_atom_site_aniso.matrix_B', '_atom_site.fract_x', '_atom_site_aniso.ratio', '_atom_site.fract_xyz', '_atom_site.tensor_beta', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.B_12_su', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22', '_atom_site.description', '_atom_site.fract_y_su', '_atom_site.fract_z_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_11_su', '_atom_site.label_component_2', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_11_su', '_atom_site.restraints', '_atom_site_aniso.U_11', '_atom_site_aniso.U_12_su', '_atom_site.adp_type', '_atom_site_aniso.B_22_su', '_atom_site.occupancy', '_atom_site_aniso.B_13', '_atom_site.label_component_1', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_12', '_atom_site.label_component_4', '_atom_site.disorder_group', '_atom_site.refinement_flags', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_23', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.B_33_su', '_atom_site.fract_x_su', '_atom_site.site_symmetry_order', '_atom_site.B_iso_or_equiv', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_11', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_13', '_atom_site.label_component_3', '_atom_site_aniso.B_33', '_atom_site.fract_z', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_0', '_atom_site_aniso.U_22_su', '_atom_site.label_component_5', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Cartn_z_su', '_atom_site.attached_hydrogens'} 258s print('names in cat = %s' % repr(__pyallitems)) 258s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 258s print('names in cat -> %s' % repr(__pycitems)) 258s if len(__pycitems)==0: 258s __pydummy = ciffile['_atom_site.label'] 258s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 258s print('After category creation, names in cat ->' + repr(__pycitems)) 258s 258s __loop_range1 = range(len(ciffile[__pycitems[0]])) 258s for __pi1 in __loop_range1: 258s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 258s if type not in typelist: 258s typelist = drel_runtime.aug_append(typelist,type) 258s 258s 258s 258s for type in copy(typelist): 258s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 258s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 258s 258s 258s 258s Target id: _cell.volume 258s Found explicit loop category alias: c for cell 258s Target id: model_site 258s Found category used as item tag: subscribing 258s Set sub_subject to atom_type 258s Found category used as item tag: subscribing 258s Set sub_subject to atom_type 258s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 258s atomlist = list() 258s __pyallitems = {'_atom_site.Cartn_y_su', '_atom_site.disorder_assembly', '_atom_site_aniso.B_23_su', '_atom_site.fract_y', '_atom_site_aniso.B_22', '_atom_site.calc_flag', '_atom_site.label_component_6', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_12', '_atom_site.Cartn_x_su', '_atom_site.refinement_flags_occupancy', '_atom_site.Cartn_z', '_atom_site.Cartn_x', '_atom_site.Cartn_y', '_atom_site_aniso.U_13_su', '_atom_site.U_iso_or_equiv', '_atom_site.type_symbol', '_atom_site.calc_attached_atom', '_atom_site.label', '_atom_site.Wyckoff_symbol', '_atom_site.constraints', '_atom_site.chemical_conn_number', '_atom_site.occupancy_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_23', '_atom_site_aniso.U_23_su', '_atom_site_aniso.matrix_B', '_atom_site.fract_x', '_atom_site_aniso.ratio', '_atom_site.fract_xyz', '_atom_site.tensor_beta', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.B_12_su', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22', '_atom_site.description', '_atom_site.fract_y_su', '_atom_site.fract_z_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_11_su', '_atom_site.label_component_2', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_11_su', '_atom_site.restraints', '_atom_site_aniso.U_11', '_atom_site_aniso.U_12_su', '_atom_site.adp_type', '_atom_site_aniso.B_22_su', '_atom_site.occupancy', '_atom_site_aniso.B_13', '_atom_site.label_component_1', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_12', '_atom_site.label_component_4', '_atom_site.disorder_group', '_atom_site.refinement_flags', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_23', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.B_33_su', '_atom_site.fract_x_su', '_atom_site.site_symmetry_order', '_atom_site.B_iso_or_equiv', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_11', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_13', '_atom_site.label_component_3', '_atom_site_aniso.B_33', '_atom_site.fract_z', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_0', '_atom_site_aniso.U_22_su', '_atom_site.label_component_5', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Cartn_z_su', '_atom_site.attached_hydrogens'} 258s print('names in cat = %s' % repr(__pyallitems)) 258s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 258s print('names in cat -> %s' % repr(__pycitems)) 258s if len(__pycitems)==0: 258s __pydummy = ciffile['_atom_site.label'] 258s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 258s print('After category creation, names in cat ->' + repr(__pycitems)) 258s 258s __loop_range1 = range(len(ciffile[__pycitems[0]])) 258s for __pi1 in __loop_range1: 258s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 258s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 258s 258s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 258s 258s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 258s 258s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 258s 258s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 258s 258s 258s molelist = list() 258s dmin = ciffile['_geom.bond_distance_min'] 258s m = 0 258s n = 0 258s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 258s if m1!=0: 258s continue 258s 258s m = drel_runtime.aug_add(m,1) 258s 258s n = drel_runtime.aug_add(n,1) 258s 258s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 258s 258s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 258s 258s while True: 258s connect = "no" 258s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 258s if m2!=m: 258s continue 258s 258s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 258s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 258s __pyallitems = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 258s print('names in cat = %s' % repr(__pyallitems)) 258s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 258s print('names in cat -> %s' % repr(__pycitems)) 258s if len(__pycitems)==0: 258s __pydummy = ciffile['_space_group_symop.id'] 258s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 258s print('After category creation, names in cat ->' + repr(__pycitems)) 258s 258s __loop_range2 = range(len(ciffile[__pycitems[0]])) 258s for ns in __loop_range2: 258s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 258s bxyz,tran = Closest( axyz,a2,ciffile) 258s 258s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 258s 258s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 258s 258s if d>dmin and d %s' % repr(__pycitems)) 258s if len(__pycitems)==0: 258s __pydummy = ciffile['_model_site.label'] 258s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 258s print('After category creation, names in cat ->' + repr(__pycitems)) 258s 258s __loop_range1 = range(len(ciffile[__pycitems[0]])) 258s for __pi1 in __loop_range1: 258s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 258s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 258s 258s __pyallitems = {'_model_site.index', '_model_site.type_symbol', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.radius_contact', '_model_site.adp_matrix_beta'} 258s print('names in cat = %s' % repr(__pyallitems)) 258s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 258s print('names in cat -> %s' % repr(__pycitems)) 258s if len(__pycitems)==0: 258s __pydummy = ciffile['_model_site.label'] 258s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 258s print('After category creation, names in cat ->' + repr(__pycitems)) 258s 258s __loop_range2 = range(len(ciffile[__pycitems[0]])) 258s for __pi2 in __loop_range2: 258s if ciffile["_model_site.symop"][__pi2]!='1_555': 258s continue 258s 258s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 258s 258s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 258s 258s label = ciffile["_model_site.label"][__pi2] 258s 258s __pyallitems = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 258s print('names in cat = %s' % repr(__pyallitems)) 258s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 258s print('names in cat -> %s' % repr(__pycitems)) 258s if len(__pycitems)==0: 258s __pydummy = ciffile['_space_group_symop.id'] 258s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 258s print('After category creation, names in cat ->' + repr(__pycitems)) 258s 258s __loop_range3 = range(len(ciffile[__pycitems[0]])) 258s for ns in __loop_range3: 258s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) 258s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 258s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 258s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 258s tran = list( StarList([i,j,k])) 258s bxyz = drel_runtime.drel_add(axyz,tran) 258s 258s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 258s 258s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 258s 258s if dradc: 258s continue 258s 258s 258s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 258s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 258s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 258s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 258s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 258s 258s 258s 258s 258s 258s 258s 258s 258s 258s 258s 258s 258s Target id: _exptl_crystal.f_000 258s Target id: _geom_hbond.angle_dha 258s Found explicit loop category alias: a for geom_hbond 258s Found category used as item tag: subscribing 258s Set sub_subject to atom_site 258s Target id: _atom_sites_cartn_transform.mat_23 258s Target id: _atom_type.key 258s Target id: _refln.a_meas 258s Target id: _refln.f_calc 258s Target id: _cell.reciprocal_angle_alpha 258s Found explicit loop category alias: c for cell 258s Target id: _refine_diff.density_min 258s Target id: _refln.f_squared_meas 258s Target id: _cell.reciprocal_vector_c 258s Found explicit loop category alias: c for cell 258s Target id: _cell.vector_b 258s Target id: _cell.reciprocal_orthogonal_matrix 258s Target id: _atom_type_scat.dispersion_imag 258s Found explicit loop category alias: q for atom_type_scat 258s Target id: _refln.b_meas 258s Target id: _atom_site.type_symbol 258s Target id: _refln.f_squared_calc 258s Target id: _atom_site.fract_xyz 258s Found explicit loop category alias: a for atom_site 258s Target id: _cell.reciprocal_length_c 258s Target id: _atom_site.tensor_beta 258s Found explicit loop category alias: a for atom_site 258s Target id: _model_site.radius_contact 258s Found explicit loop category alias: m for model_site 258s Found category used as item tag: subscribing 258s Set sub_subject to atom_type 258s Target id: _space_group.crystal_system 258s Target id: _space_group_symop.t 258s Target id: _cell.orthogonal_matrix 258s Found explicit loop category alias: c for cell 258s Target id: _reflns.limit_min 258s Found explicit loop category alias: t for reflns 258s Target id: _cell.reciprocal_metric_tensor 258s Found explicit loop category alias: c for cell 258s Target id: _exptl_crystal_face.hkl 258s Found explicit loop category alias: f for exptl_crystal_face 258s Target id: _atom_sites_fract_transform.matrix 258s Found explicit loop category alias: a for atom_sites_fract_transform 258s Target id: _atom_sites_fract_transform.vector 258s Found explicit loop category alias: t for atom_sites_fract_transform 258s Target id: _cell.reciprocal_angle_beta 258s Found explicit loop category alias: c for cell 258s Target id: _refln.d_spacing 258s Target id: _space_group_symop.id 258s Target id: _refln.intensity_calc 258s Target id: _atom_sites_cartn_transform.mat_12 258s Target id: _refln.phase_calc 258s Target id: geom_angle 258s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 258s dmin = ciffile['_geom.bond_distance_min'] 258s __pyallitems = {'_model_site.index', '_model_site.type_symbol', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.radius_contact', '_model_site.adp_matrix_beta'} 258s print('names in cat = %s' % repr(__pyallitems)) 258s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 258s print('names in cat -> %s' % repr(__pycitems)) 258s if len(__pycitems)==0: 258s __pydummy = ciffile['_model_site.label'] 258s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 258s print('After category creation, names in cat ->' + repr(__pycitems)) 258s 258s __loop_range1 = range(len(ciffile[__pycitems[0]])) 258s for i in __loop_range1: 258s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 258s __pyallitems = {'_model_site.index', '_model_site.type_symbol', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.radius_contact', '_model_site.adp_matrix_beta'} 258s print('names in cat = %s' % repr(__pyallitems)) 258s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 258s print('names in cat -> %s' % repr(__pycitems)) 258s if len(__pycitems)==0: 258s __pydummy = ciffile['_model_site.label'] 258s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 258s print('After category creation, names in cat ->' + repr(__pycitems)) 258s 258s __loop_range2 = range(len(ciffile[__pycitems[0]])) 258s for j in __loop_range2: 258s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 258s continue 258s 258s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 258s 258s d1 = numpy.linalg.norm( v1) 258s 258s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 258s continue 258s 258s 258s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 258s 258s __pyallitems = {'_model_site.index', '_model_site.type_symbol', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.radius_contact', '_model_site.adp_matrix_beta'} 258s print('names in cat = %s' % repr(__pyallitems)) 258s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 258s print('names in cat -> %s' % repr(__pycitems)) 258s if len(__pycitems)==0: 258s __pydummy = ciffile['_model_site.label'] 258s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 258s print('After category creation, names in cat ->' + repr(__pycitems)) 258s 258s __loop_range3 = range(len(ciffile[__pycitems[0]])) 258s __loop_range3 = [a for a in __loop_range3 if a > j] 258s for k in __loop_range3: 258s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 258s continue 258s 258s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 258s 258s d2 = numpy.linalg.norm( v2) 258s 258s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 258s continue 258s 258s 258s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 258s 258s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 258s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 258s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 258s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 258s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 258s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 258s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 258s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 258s 258s 258s 258s 258s 258s 258s 258s 258s Target id: _diffrn_reflns_transf_matrix.tij 258s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 258s Target id: _atom_site_aniso.matrix_b 258s Found explicit loop category alias: a for atom_site_aniso 258s Target id: _atom_type_scat.hi_ang_fox_coeffs 258s Found explicit loop category alias: t for atom_type_scat 258s Target id: _atom_type.number_in_cell 258s Found explicit loop category alias: t for atom_type 258s Target id: _geom_hbond.distance_ha 258s Found explicit loop category alias: g for geom_hbond 258s Found category used as item tag: subscribing 258s Set sub_subject to atom_site 258s Found category used as item tag: subscribing 258s Set sub_subject to atom_site 258s Target id: geom_bond 258s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 258s dmin = ciffile['_geom.bond_distance_min'] 258s __pyallitems = {'_model_site.index', '_model_site.type_symbol', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.radius_contact', '_model_site.adp_matrix_beta'} 258s print('names in cat = %s' % repr(__pyallitems)) 258s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 258s print('names in cat -> %s' % repr(__pycitems)) 258s if len(__pycitems)==0: 258s __pydummy = ciffile['_model_site.label'] 258s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 258s print('After category creation, names in cat ->' + repr(__pycitems)) 258s 258s __loop_range1 = range(len(ciffile[__pycitems[0]])) 258s for i in __loop_range1: 258s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 258s __pyallitems = {'_model_site.index', '_model_site.type_symbol', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.radius_contact', '_model_site.adp_matrix_beta'} 258s print('names in cat = %s' % repr(__pyallitems)) 258s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 258s print('names in cat -> %s' % repr(__pycitems)) 258s if len(__pycitems)==0: 258s __pydummy = ciffile['_model_site.label'] 258s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 258s print('After category creation, names in cat ->' + repr(__pycitems)) 258s 258s __loop_range2 = range(len(ciffile[__pycitems[0]])) 258s for j in __loop_range2: 258s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 258s continue 258s 258s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 258s 258s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 258s continue 258s 258s 258s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 258s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 258s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 258s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 258s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 258s 258s 258s 258s 258s 258s 258s Target id: _model_site.cartn_xyz 258s Found explicit loop category alias: m for model_site 258s Target id: _exptl_crystal.colour 258s Target id: _space_group_symop.rt 258s Target id: _cell.reciprocal_angle_gamma 258s Found explicit loop category alias: c for cell 258s Target id: _atom_sites_cartn_transform.mat_22 258s Target id: _atom_sites_cartn_transform.mat_21 258s Target id: _space_group.multiplicity 258s Target id: _cell.reciprocal_vector_a 258s Found explicit loop category alias: c for cell 258s Target id: geom_torsion 258s Syntax error at position 1410, line 77658 token =, value = 258s Surrounding text: .atom_site_label_1 = m1.label 258s .atom_site_label_2 *= m2.label 258s .atom_site_label_3 = m3.label 258s 258s Syntax error in method for geom_torsion; leaving as is 258s ("", 'SyntaxError()') 258s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 258s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 258s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 258s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 258s ~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 258s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 258s tok = call_errorfunc(self.errorfunc, errtoken, self) 258s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 258s r = errorfunc(token) 258s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 258s raise SyntaxError 258s None 258s Target id: _atom_sites_cartn_transform.mat_32 258s Target id: _diffrn_standard_refln.hkl 258s Found explicit loop category alias: d for diffrn_standard_refln 258s Target id: _refln.b_calc 258s Target id: _cell_measurement_refln.hkl 258s Found explicit loop category alias: c for cell_measurement_refln 258s Target id: _atom_type.radius_contact 258s Target id: _cell.reciprocal_length_a 258s Target id: _model_site.adp_eigen_system 258s Target id: _atom_type_scat.dispersion_real 258s Found explicit loop category alias: q for atom_type_scat 258s Target id: _model_site.radius_bond 258s Found explicit loop category alias: m for model_site 258s Found category used as item tag: subscribing 258s Set sub_subject to atom_type 258s Target id: _model_site.fract_xyz 258s Found explicit loop category alias: m for model_site 258s Found category used as item tag: subscribing 258s Set sub_subject to atom_site 258s Target id: _diffrn_orient_refln.hkl 258s Found explicit loop category alias: a for diffrn_orient_refln 258s Target id: _geom_bond.distance 258s Found explicit loop category alias: b for geom_bond 258s Found category used as item tag: subscribing 258s Set sub_subject to atom_site 258s Target id: _atom_sites_cartn_transform.mat_13 258s Target id: _refine_diff.density_max 258s Target id: _reflns.limit_max 258s Found explicit loop category alias: t for reflns 258s Target id: _cell.convert_uij_to_betaij 258s Found explicit loop category alias: c for cell 258s Target id: _refln.f_squared_meas_su 258s Target id: _atom_site_aniso.type_symbol 258s Target id: _geom_angle.value 258s Found explicit loop category alias: a for geom_angle 258s Found category used as item tag: subscribing 258s Set sub_subject to atom_site 258s Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] 258s Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] 258s Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 258s Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] 258s Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] 258s Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"] 258s Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] 258s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 258s def SymKey (s,ciffile): 258s if s=='.': 258s n = 1 258s 258s else: 258s n = int( s[0]) 258s 258s SymKey = n 258s 258s 258s return SymKey 258s 258s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 258s def Closest (v,w,ciffile): 258s d = numpy.subtract(v,w) 258s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 258s 258s Closest = list( [drel_runtime.drel_add(v,t),t]) 258s 258s 258s return Closest 258s 258s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 258s def AtomType (s,ciffile): 258s m = len( s) 258s n = 1 258s 258s if m>1 and s[1] not in '0123456789': 258s n = 2 258s 258s 258s if m>2 and s[2] in '+-': 258s n = 3 258s 258s 258s if m>3 and s[3] in '+-': 258s n = 4 258s 258s 258s AtomType = s[0:n] 258s 258s 258s return AtomType 258s 258s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 258s def SeitzFromJones (j,ciffile): 258s joneschrs = "123456xyz/,+- " 258s s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') 258s 258s axis = 0 258s 258s sign = 1 258s 258s inum = 0 258s 258s for i in range(0,numpy.subtract(len( j),1)+1,1): 258s c = j[i] 258s if c not in joneschrs: 258s print( 'illegal char in symmetry xyz') 258s 258s 258s if c==' ': 258s continue 258s 258s 258s if c==',': 258s axis = drel_runtime.aug_add(axis,1) 258s inum = 0 258s 258s sign = 1 258s 258s 258s elif c=='+': 258s sign = drel_runtime.drel_dot(+1,1) 258s 258s elif c=='-': 258s sign = drel_runtime.drel_dot(-1,1) 258s 258s elif c=='x': 258s s[axis,0] = sign 258s 258s elif c=='y': 258s s[axis,1] = sign 258s 258s elif c=='z': 258s s[axis,2] = sign 258s 258s else: 258s if inum==0: 258s m = int( c) 258s 258s if inum==1 and c!='/': 258s print( 'illegal num in symmetry xyz') 258s 258s 258s if inum==2: 258s n = int( c) 258s if n==5: 258s print( 'illegal translation in symmetry xyz') 258s 258s 258s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 258s 258s sign = 1 258s 258s 258s 258s inum = drel_runtime.aug_add(inum,1) 258s 258s 258s 258s 258s 258s SeitzFromJones = s 258s 258s 258s return SeitzFromJones 259s .s 259s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 259s def Symop (n,t,ciffile): 259s d = drel_runtime.drel_add(t,5) 259s Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) 259s 259s 259s return Symop 259s 259s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 259s def SymLat (s,ciffile): 259s if s[0]==' ': 259s v = StarList([5,5,5]) 259s 259s else: 259s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 259s 259s SymLat = numpy.subtract(v,5) 259s 259s 259s return SymLat 259s 259s Set sub_subject to space_group_symop 259s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 259s def SymEquiv (c,x,ciffile): 259s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 259s SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) 259s 259s 259s return SymEquiv 259s 259s _atom_site.label: is_value False provide_value False value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 259s _atom_site.fract_x: is_value False provide_value False value ['.5505(5)', '.4009(5)', '.2501(5)', '.4170(7)', '.3145(7)', '.2789(8)', '.3417(9)', '.4445(9)', '.4797(8)', '.4549(7)'] 259s _atom_site.fract_y: is_value False provide_value False value ['.6374(5)', '.5162(5)', '.5707(5)', '.6930(8)', '.6704(8)', '.7488(8)', '.8529(8)', '.8778(9)', '.7975(8)', '.6092(7)'] 259s _atom_site.fract_z: is_value False provide_value False value ['.1605(11)', '.2290(11)', '.6014(13)', '.4954(15)', '.6425(16)', '.8378(17)', '.8859(18)', '.7425(18)', '.5487(17)', '.2873(16)'] 259s _atom_site.u_iso_or_equiv: is_value False provide_value False value ['.035(3)', '.033(3)', '.043(4)', '.029(4)', '.031(5)', '.040(5)', '.045(6)', '.045(6)', '.038(5)', '.029(4)'] 259s _atom_site.adp_type: is_value False provide_value False value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'] 259s _atom_site.occupancy: is_value False provide_value False value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 259s Keyed packet: ['o2', '.4009(5)', '.5162(5)', '.2290(11)', '.033(3)', 'Uiso', '1.00000'] 259s _atom_site_aniso.label: is_value False provide_value False value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 259s _atom_site_aniso.u_11: is_value False provide_value False value ['.029(3)', '.029(3)', '.033(3)', '.028(4)', '.027(4)', '.044(5)', '.057(6)', '.057(6)', '.044(5)', '.029(4)'] 259s _atom_site_aniso.u_22: is_value False provide_value False value ['.033(3)', '.031(3)', '.033(4)', '.036(5)', '.032(5)', '.041(5)', '.034(6)', '.042(5)', '.026(5)', '.028(4)'] 259s _atom_site_aniso.u_33: is_value False provide_value False value ['.043(3)', '.040(3)', '.064(4)', '.023(4)', '.035(5)', '.035(5)', '.045(6)', '.035(5)', '.044(6)', '.031(5)'] 259s _atom_site_aniso.u_12: is_value False provide_value False value ['-.008(3)', '-.008(3)', '-.003(3)', '.000(4)', '.003(4)', '.011(5)', '.014(5)', '.011(5)', '.003(4)', '.005(4)'] 259s _atom_site_aniso.u_13: is_value False provide_value False value ['.017(2)', '.015(2)', '.018(3)', '.005(3)', '.003(3)', '.003(4)', '-.006(4)', '-.002(4)', '-.002(4)', '.006(3)'] 259s _atom_site_aniso.u_23: is_value False provide_value False value ['-.007(2)', '-.010(2)', '-.007(3)', '-.004(3)', '-.007(3)', '-.010(4)', '-.010(4)', '-.010(4)', '-.005(4)', '-.002(3)'] 259s Keyed packet: ['o2', '.029(3)', '.031(3)', '.040(3)', '-.008(3)', '.015(2)', '-.010(2)'] 259s CIF_CORE3.0.06 is a DDLm dictionary 259s Import mode All applied to following frames 259s ['_diffrn_refln.counts_bg_1', '_atom_site_aniso.u_33', '_geom_hbond.atom_site_label_d', '_diffrn_orient_matrix.ub_22', '_atom_site.label_component_6', '_diffrn_standard_refln.index_k', '_atom_site_aniso.b_13', '_atom_type.element_symbol', '_geom_contact.atom_site_label_2', '_diffrn_orient_refln.angle_omega', '_reflns.limit_h_min', '_reflns.limit_l_min', '_exptl_crystal_face.diffr_kappa', '_atom_type_scat.hi_ang_fox_c2', '_diffrn_orient_matrix.ub_31', '_atom_site.cartn_x_su', '_geom_torsion.site_symmetry_4', '_atom_site_aniso.u_33_su', '_atom_type_scat.cromer_mann_b2', '_diffrn_orient_refln.angle_kappa', '_diffrn_refln.counts_total', '_atom_site_aniso.b_23_su', '_cell_measurement_refln.index_k', '_diffrn_reflns_transf_matrix.12', '_diffrn_orient_refln.angle_chi', '_atom_site.cartn_y_su', '_cell.length_a', '_diffrn_refln.index_k', '_atom_site_aniso.u_23_su', '_diffrn_orient_matrix.ub_32', '_diffrn_refln.angle_psi', '_atom_site.label_component_4', '_cell_measurement_refln.index_h', '_atom_site_aniso.b_22', '_cell.angle_gamma_su', '_cell_measurement_refln.index_l', '_geom_torsion.atom_site_label_2', '_exptl_crystal_face.diffr_chi', '_geom_angle.site_symmetry_3', '_diffrn_refln.index_h', '_exptl_crystal_face.diffr_psi', '_geom_angle.site_symmetry_1', '_atom_sites_cartn_transform.vec_2', '_cell.angle_beta', '_atom_sites_fract_transform.mat_22', '_atom_site_aniso.b_11_su', '_atom_sites_fract_transform.mat_13', '_reflns.limit_k_min', '_diffrn_reflns_transf_matrix.13', '_geom_bond.atom_site_label_1', '_diffrn_refln.counts_bg_2', '_diffrn_reflns.limit_l_min', '_atom_site_aniso.u_11', '_atom_sites_cartn_transform.mat_11', '_diffrn_orient_matrix.ub_13', '_diffrn_reflns.limit_l_max', '_atom_sites_fract_transform.mat_11', '_display_colour.blue', '_refln.index_l', '_diffrn_orient_refln.angle_psi', '_atom_sites_fract_transform.mat_23', '_atom_type.atomic_mass', '_atom_sites_fract_transform.mat_31', '_geom_angle.atom_site_label_3', '_atom_site_aniso.b_33', '_atom_site_aniso.b_11', '_diffrn_reflns_transf_matrix.11', '_geom_bond.site_symmetry_1', '_atom_site.fract_y_su', '_geom_torsion.atom_site_label_4', '_reflns.limit_l_max', '_atom_site.fract_z_su', '_diffrn_refln.counts_peak', '_space_group.name_h-m_ref', '_atom_site.label_component_2', '_cell.angle_beta_su', '_atom_site_aniso.u_23', '_geom_torsion.site_symmetry_2', '_diffrn_orient_refln.index_l', '_atom_sites_cartn_transform.mat_33', '_geom_torsion.atom_site_label_3', '_atom_site.label_component_1', '_atom_sites_cartn_transform.mat_31', '_geom_angle.atom_site_label_1', '_diffrn_orient_refln.index_k', '_atom_sites_fract_transform.mat_33', '_atom_site_aniso.u_11_su', '_atom_sites_cartn_transform.mat_23', '_cell.length_b_su', '_exptl_crystal_appearance.hue', '_atom_site.label_component_3', '_geom_bond.atom_site_label_2', '_atom_site.fract_z', '_cell.angle_alpha_su', '_diffrn_orient_matrix.ub_11', '_atom_sites_fract_transform.vec_3', '_display_colour.red', '_diffrn_reflns_transf_matrix.31', '_atom_site.fract_y', '_atom_site_aniso.b_13_su', '_geom_torsion.site_symmetry_3', '_diffrn_reflns.limit_h_min', '_diffrn_standard_refln.index_h', '_cell.angle_gamma', '_atom_site_aniso.u_13_su', '_atom_type_scat.hi_ang_fox_c1', '_diffrn_reflns_transf_matrix.22', '_atom_site.label', '_atom_type.electron_count', '_atom_type_scat.cromer_mann_c', '_diffrn_orient_refln.index_h', '_model_site.symop', '_atom_site_aniso.u_22', '_geom_angle.site_symmetry_2', '_atom_site.fract_x', '_atom_type.atomic_number', '_diffrn_orient_matrix.ub_23', '_atom_site.cartn_z', '_atom_sites_fract_transform.mat_12', '_diffrn_orient_matrix.ub_12', '_atom_type_scat.cromer_mann_b1', '_geom_hbond.site_symmetry_h', '_atom_type.display_colour', '_atom_site_aniso.b_12_su', '_diffrn_refln.angle_phi', '_diffrn_refln.angle_theta', '_reflns.limit_h_max', '_geom_torsion.atom_site_label_1', '_atom_type_scat.hi_ang_fox_c0', '_diffrn_source.target', '_geom_torsion.site_symmetry_1', '_geom_hbond.atom_site_label_h', '_diffrn_reflns_transf_matrix.23', '_atom_type_scat.dispersion_imag_mo', '_diffrn_orient_matrix.ub_33', '_atom_site_aniso.b_23', '_exptl_crystal_face.index_h', '_refln.index_k', '_diffrn_refln.counts_net', '_diffrn_orient_matrix.ub_21', '_atom_site.cartn_x', '_atom_sites_cartn_transform.vec_1', '_cell.angle_alpha', '_atom_type_scat.cromer_mann_b4', '_atom_site.fract_x_su', '_geom_hbond.site_symmetry_d', '_atom_sites_cartn_transform.mat_12', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.cromer_mann_a3', '_cell.length_c', '_reflns.limit_k_max', '_exptl_crystal_face.index_k', '_diffrn_reflns_transf_matrix.21', '_diffrn_refln.angle_kappa', '_atom_site_aniso.b_22_su', '_diffrn_orient_refln.angle_theta', '_cell.length_a_su', '_atom_site_aniso.u_12_su', '_atom_type_scat.cromer_mann_a2', '_geom_contact.site_symmetry_1', '_atom_sites_cartn_transform.vec_3', '_atom_type.radius_bond', '_atom_sites_cartn_transform.mat_22', '_atom_site.cartn_y', '_atom_sites_cartn_transform.mat_21', '_atom_type_scat.dispersion_real_cu', '_atom_sites_fract_transform.mat_32', '_geom_contact.atom_site_label_1', '_geom_hbond.site_symmetry_a', '_atom_site_aniso.b_33_su', '_diffrn_refln.angle_chi', '_atom_sites_cartn_transform.mat_32', '_atom_sites_fract_transform.vec_1', '_cell.length_b', '_atom_site.cartn_z_su', '_atom_type_scat.cromer_mann_b3', '_atom_site_aniso.u_13', '_diffrn_refln.index_l', '_diffrn_reflns_transf_matrix.32', '_atom_site_aniso.b_12', '_atom_sites_fract_transform.vec_2', '_atom_type_scat.hi_ang_fox_c3', '_diffrn_orient_refln.angle_phi', '_geom_contact.site_symmetry_2', '_atom_type_scat.cromer_mann_a1', '_diffrn_reflns.limit_k_min', '_display_colour.green', '_refln.index_h', '_atom_type_scat.dispersion_real_mo', '_diffrn_reflns.limit_h_max', '_geom_hbond.atom_site_label_a', '_diffrn_standard_refln.index_l', '_diffrn_refln.angle_omega', '_exptl_crystal_face.diffr_phi', '_atom_sites_cartn_transform.mat_13', '_exptl_crystal_face.index_l', '_model_site.display_colour', '_atom_site_aniso.u_22_su', '_cell.length_c_su', '_diffrn_reflns.limit_k_max', '_space_group.name_schoenflies', '_atom_type_scat.cromer_mann_a4', '_atom_site.label_component_0', '_atom_site.label_component_5', '_atom_site_aniso.u_12', '_geom_bond.site_symmetry_2', '_display_colour.hue', '_diffrn_reflns_transf_matrix.33', '_atom_sites_fract_transform.mat_21'] 259s TEMPL_ATTR1.4.08 is a DDLm dictionary 259s Import mode All applied to following frames 259s [] 259s Loopable cats:[] 259s Expansion list:{} 259s Expansion cat/obj values: {} 259s Keys for categories{} 259s Added file:///tmp/autopkgtest.Sdh1QQ/build.422/src/dictionaries/templ_attr.cif to cached dictionaries 259s COM_VAL1.4.05 is a DDLm dictionary 259s Import mode All applied to following frames 259s [] 259s Loopable cats:[] 259s Expansion list:{} 259s Expansion cat/obj values: {} 259s Keys for categories{} 259s Added file:///tmp/autopkgtest.Sdh1QQ/build.422/src/dictionaries/templ_enum.cif to cached dictionaries 259s Loopable cats:['diffrn_standard_refln', 'diffrn_radiation_wavelength', 'geom_hbond', 'diffrn_orient_refln', 'atom_site_aniso', 'space_group_wyckoff', 'publ_author', 'diffrn_attenuator', 'refine_ls_class', 'publ_manuscript_incl_extra', 'atom_type', 'model_site', 'audit_link', 'reflns_class', 'display_colour', 'valence_ref', 'journal_index', 'reflns_shell', 'publ_body', 'geom_contact', 'citation_author', 'valence_param', 'diffrn_refln', 'atom_type_scat', 'publ_contact_author', 'space_group_symop', 'diffrn_scale_group', 'geom_angle', 'cell_measurement_refln', 'geom_bond', 'chemical_conn_atom', 'reflns_scale', 'chemical_conn_bond', 'geom_torsion', 'exptl_crystal_face', 'citation', 'refln', 'citation_editor', 'audit_contact_author', 'audit_author', 'atom_site', 'diffrn_reflns_class', 'space_group_generator'] 259s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 259s Expansion cat/obj values: {('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12']} 259s Keys for categories{'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'publ_author': [['_publ_author.name']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'refine_ls_class': [['_refine_ls_class.code']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'model_site': [['_model_site.label', '_model_site.symop']], 'audit_link': [['_audit_link.block_code']], 'reflns_class': [['_reflns_class.code']], 'display_colour': [['_display_colour.hue']], 'valence_ref': [['_valence_ref.id']], 'journal_index': [['_journal_index.id']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'publ_body': [['_publ_body.label']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'valence_param': [['_valence_param.id']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'publ_contact_author': [['_publ_contact_author.name']], 'space_group_symop': [['_space_group_symop.id']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'reflns_scale': [['_reflns_scale.group_code']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'citation': [['_citation.id']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'audit_contact_author': [['_audit_contact_author.name']], 'audit_author': [['_audit_author.name']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'space_group_generator': [['_space_group_generator.key']]} 259s Doing full dictionary initialisation 259s Target id: _diffrn_orient_matrix.ubij 259s Found explicit loop category alias: o for diffrn_orient_matrix 259s Target id: _space_group_symop.r 259s Target id: _refln.sin_theta_over_lambda 259s Found explicit loop category alias: r for refln 259s Target id: _cell.atomic_mass 259s Target id: _cell.metric_tensor 259s Found explicit loop category alias: c for cell 259s Target id: _geom_hbond.distance_da 259s Found explicit loop category alias: g for geom_hbond 259s Found category used as item tag: subscribing 259s Set sub_subject to atom_site 259s Found category used as item tag: subscribing 259s Set sub_subject to atom_site 259s Target id: _display_colour.rgb 259s Found explicit loop category alias: c for display_colour 259s Target id: _atom_site.cartn_xyz 259s Found explicit loop category alias: a for atom_site 259s Target id: _atom_site_aniso.matrix_u 259s Found explicit loop category alias: a for atom_site_aniso 259s Target id: _refln.form_factor_table 259s Found explicit loop category alias: r for refln 259s Target id: _exptl_crystal.density_diffrn 259s Target id: _refine_ls.f_calc_precision 259s Target id: _atom_type_scat.dispersion 259s Found explicit loop category alias: s for atom_type_scat 259s Target id: _refine_diff.density_rms 259s Target id: _refln.a_calc 259s Target id: _refln.f_meas 259s Target id: _model_site.adp_matrix_beta 259s Found explicit loop category alias: m for model_site 259s Set sub_subject to atom_site 259s Set sub_subject to space_group_symop 259s Target id: _refln.f_meas_su 259s Target id: _space_group_symop.seitz_matrix 259s Target id: _refine_ls.r_factor_all 259s Target id: _atom_type_scat.cromer_mann_coeffs 259s Found explicit loop category alias: t for atom_type_scat 259s Target id: _geom_contact.distance 259s Found explicit loop category alias: c for geom_contact 259s Found category used as item tag: subscribing 259s Set sub_subject to atom_site 259s Target id: _atom_sites_cartn_transform.mat_11 259s Target id: atom_type 259s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 259s typelist = list() 259s __pyallitems = {'_atom_site.Cartn_y_su', '_atom_site.disorder_assembly', '_atom_site_aniso.B_23_su', '_atom_site.fract_y', '_atom_site_aniso.B_22', '_atom_site.calc_flag', '_atom_site.label_component_6', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_12', '_atom_site.Cartn_x_su', '_atom_site.refinement_flags_occupancy', '_atom_site.Cartn_z', '_atom_site.Cartn_x', '_atom_site.Cartn_y', '_atom_site_aniso.U_13_su', '_atom_site.U_iso_or_equiv', '_atom_site.type_symbol', '_atom_site.calc_attached_atom', '_atom_site.label', '_atom_site.Wyckoff_symbol', '_atom_site.constraints', '_atom_site.chemical_conn_number', '_atom_site.occupancy_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_23', '_atom_site_aniso.U_23_su', '_atom_site_aniso.matrix_B', '_atom_site.fract_x', '_atom_site_aniso.ratio', '_atom_site.fract_xyz', '_atom_site.tensor_beta', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.B_12_su', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22', '_atom_site.description', '_atom_site.fract_y_su', '_atom_site.fract_z_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_11_su', '_atom_site.label_component_2', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_11_su', '_atom_site.restraints', '_atom_site_aniso.U_11', '_atom_site_aniso.U_12_su', '_atom_site.adp_type', '_atom_site_aniso.B_22_su', '_atom_site.occupancy', '_atom_site_aniso.B_13', '_atom_site.label_component_1', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_12', '_atom_site.label_component_4', '_atom_site.disorder_group', '_atom_site.refinement_flags', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_23', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.B_33_su', '_atom_site.fract_x_su', '_atom_site.site_symmetry_order', '_atom_site.B_iso_or_equiv', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_11', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_13', '_atom_site.label_component_3', '_atom_site_aniso.B_33', '_atom_site.fract_z', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_0', '_atom_site_aniso.U_22_su', '_atom_site.label_component_5', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Cartn_z_su', '_atom_site.attached_hydrogens'} 259s print('names in cat = %s' % repr(__pyallitems)) 259s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 259s print('names in cat -> %s' % repr(__pycitems)) 259s if len(__pycitems)==0: 259s __pydummy = ciffile['_atom_site.label'] 259s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 259s print('After category creation, names in cat ->' + repr(__pycitems)) 259s 259s __loop_range1 = range(len(ciffile[__pycitems[0]])) 259s for __pi1 in __loop_range1: 259s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 259s if type not in typelist: 259s typelist = drel_runtime.aug_append(typelist,type) 259s 259s 259s 259s for type in copy(typelist): 259s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 259s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 259s 259s 259s 259s Target id: _cell.volume 259s Found explicit loop category alias: c for cell 259s Target id: model_site 259s Found category used as item tag: subscribing 259s Set sub_subject to atom_type 259s Found category used as item tag: subscribing 259s Set sub_subject to atom_type 259s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 259s atomlist = list() 259s __pyallitems = {'_atom_site.Cartn_y_su', '_atom_site.disorder_assembly', '_atom_site_aniso.B_23_su', '_atom_site.fract_y', '_atom_site_aniso.B_22', '_atom_site.calc_flag', '_atom_site.label_component_6', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_12', '_atom_site.Cartn_x_su', '_atom_site.refinement_flags_occupancy', '_atom_site.Cartn_z', '_atom_site.Cartn_x', '_atom_site.Cartn_y', '_atom_site_aniso.U_13_su', '_atom_site.U_iso_or_equiv', '_atom_site.type_symbol', '_atom_site.calc_attached_atom', '_atom_site.label', '_atom_site.Wyckoff_symbol', '_atom_site.constraints', '_atom_site.chemical_conn_number', '_atom_site.occupancy_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_23', '_atom_site_aniso.U_23_su', '_atom_site_aniso.matrix_B', '_atom_site.fract_x', '_atom_site_aniso.ratio', '_atom_site.fract_xyz', '_atom_site.tensor_beta', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.B_12_su', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22', '_atom_site.description', '_atom_site.fract_y_su', '_atom_site.fract_z_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_11_su', '_atom_site.label_component_2', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_11_su', '_atom_site.restraints', '_atom_site_aniso.U_11', '_atom_site_aniso.U_12_su', '_atom_site.adp_type', '_atom_site_aniso.B_22_su', '_atom_site.occupancy', '_atom_site_aniso.B_13', '_atom_site.label_component_1', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_12', '_atom_site.label_component_4', '_atom_site.disorder_group', '_atom_site.refinement_flags', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_23', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.B_33_su', '_atom_site.fract_x_su', '_atom_site.site_symmetry_order', '_atom_site.B_iso_or_equiv', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_11', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_13', '_atom_site.label_component_3', '_atom_site_aniso.B_33', '_atom_site.fract_z', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_0', '_atom_site_aniso.U_22_su', '_atom_site.label_component_5', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Cartn_z_su', '_atom_site.attached_hydrogens'} 259s print('names in cat = %s' % repr(__pyallitems)) 259s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 259s print('names in cat -> %s' % repr(__pycitems)) 259s if len(__pycitems)==0: 259s __pydummy = ciffile['_atom_site.label'] 259s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 259s print('After category creation, names in cat ->' + repr(__pycitems)) 259s 259s __loop_range1 = range(len(ciffile[__pycitems[0]])) 259s for __pi1 in __loop_range1: 259s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 259s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 259s 259s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 259s 259s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 259s 259s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 259s 259s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 259s 259s 259s molelist = list() 259s dmin = ciffile['_geom.bond_distance_min'] 259s m = 0 259s n = 0 259s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 259s if m1!=0: 259s continue 259s 259s m = drel_runtime.aug_add(m,1) 259s 259s n = drel_runtime.aug_add(n,1) 259s 259s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 259s 259s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 259s 259s while True: 259s connect = "no" 259s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 259s if m2!=m: 259s continue 259s 259s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 259s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 259s __pyallitems = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 259s print('names in cat = %s' % repr(__pyallitems)) 259s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 259s print('names in cat -> %s' % repr(__pycitems)) 259s if len(__pycitems)==0: 259s __pydummy = ciffile['_space_group_symop.id'] 259s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 259s print('After category creation, names in cat ->' + repr(__pycitems)) 259s 259s __loop_range2 = range(len(ciffile[__pycitems[0]])) 259s for ns in __loop_range2: 259s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 259s bxyz,tran = Closest( axyz,a2,ciffile) 259s 259s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 259s 259s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 259s 259s if d>dmin and d %s' % repr(__pycitems)) 259s if len(__pycitems)==0: 259s __pydummy = ciffile['_model_site.label'] 259s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 259s print('After category creation, names in cat ->' + repr(__pycitems)) 259s 259s __loop_range1 = range(len(ciffile[__pycitems[0]])) 259s for __pi1 in __loop_range1: 259s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 259s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 259s 259s __pyallitems = {'_model_site.index', '_model_site.type_symbol', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.radius_contact', '_model_site.adp_matrix_beta'} 259s print('names in cat = %s' % repr(__pyallitems)) 259s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 259s print('names in cat -> %s' % repr(__pycitems)) 259s if len(__pycitems)==0: 259s __pydummy = ciffile['_model_site.label'] 259s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 259s print('After category creation, names in cat ->' + repr(__pycitems)) 259s 259s __loop_range2 = range(len(ciffile[__pycitems[0]])) 259s for __pi2 in __loop_range2: 259s if ciffile["_model_site.symop"][__pi2]!='1_555': 259s continue 259s 259s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 259s 259s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 259s 259s label = ciffile["_model_site.label"][__pi2] 259s 259s __pyallitems = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 259s print('names in cat = %s' % repr(__pyallitems)) 259s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 259s print('names in cat -> %s' % repr(__pycitems)) 259s if len(__pycitems)==0: 259s __pydummy = ciffile['_space_group_symop.id'] 259s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 259s print('After category creation, names in cat ->' + repr(__pycitems)) 259s 259s __loop_range3 = range(len(ciffile[__pycitems[0]])) 259s for ns in __loop_range3: 259s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) 259s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 259s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 259s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 259s tran = list( StarList([i,j,k])) 259s bxyz = drel_runtime.drel_add(axyz,tran) 259s 259s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 259s 259s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 259s 259s if dradc: 259s continue 259s 259s 259s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 259s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 259s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 259s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 259s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 259s 259s 259s 259s 259s 259s 259s 259s 259s 259s 259s 259s 259s Target id: _exptl_crystal.f_000 259s Target id: _geom_hbond.angle_dha 259s Found explicit loop category alias: a for geom_hbond 259s Found category used as item tag: subscribing 259s Set sub_subject to atom_site 259s Target id: _atom_sites_cartn_transform.mat_23 259s Target id: _atom_type.key 259s Target id: _refln.a_meas 259s Target id: _refln.f_calc 259s Target id: _cell.reciprocal_angle_alpha 259s Found explicit loop category alias: c for cell 259s Target id: _refine_diff.density_min 259s Target id: _refln.f_squared_meas 259s Target id: _cell.reciprocal_vector_c 259s Found explicit loop category alias: c for cell 259s Target id: _cell.vector_b 259s Target id: _cell.reciprocal_orthogonal_matrix 259s Target id: _atom_type_scat.dispersion_imag 259s Found explicit loop category alias: q for atom_type_scat 259s Target id: _refln.b_meas 259s Target id: _atom_site.type_symbol 259s Target id: _refln.f_squared_calc 259s Target id: _atom_site.fract_xyz 259s Found explicit loop category alias: a for atom_site 259s Target id: _cell.reciprocal_length_c 259s Target id: _atom_site.tensor_beta 259s Found explicit loop category alias: a for atom_site 259s Target id: _model_site.radius_contact 259s Found explicit loop category alias: m for model_site 259s Found category used as item tag: subscribing 259s Set sub_subject to atom_type 259s Target id: _space_group.crystal_system 259s Target id: _space_group_symop.t 259s Target id: _cell.orthogonal_matrix 259s Found explicit loop category alias: c for cell 259s Target id: _reflns.limit_min 259s Found explicit loop category alias: t for reflns 259s Target id: _cell.reciprocal_metric_tensor 259s Found explicit loop category alias: c for cell 259s Target id: _exptl_crystal_face.hkl 259s Found explicit loop category alias: f for exptl_crystal_face 259s Target id: _atom_sites_fract_transform.matrix 259s Found explicit loop category alias: a for atom_sites_fract_transform 259s Target id: _atom_sites_fract_transform.vector 259s Found explicit loop category alias: t for atom_sites_fract_transform 259s Target id: _cell.reciprocal_angle_beta 259s Found explicit loop category alias: c for cell 259s Target id: _refln.d_spacing 259s Target id: _space_group_symop.id 259s Target id: _refln.intensity_calc 259s Target id: _atom_sites_cartn_transform.mat_12 259s Target id: _refln.phase_calc 259s Target id: geom_angle 259s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 259s dmin = ciffile['_geom.bond_distance_min'] 259s __pyallitems = {'_model_site.index', '_model_site.type_symbol', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.radius_contact', '_model_site.adp_matrix_beta'} 259s print('names in cat = %s' % repr(__pyallitems)) 259s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 259s print('names in cat -> %s' % repr(__pycitems)) 259s if len(__pycitems)==0: 259s __pydummy = ciffile['_model_site.label'] 259s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 259s print('After category creation, names in cat ->' + repr(__pycitems)) 259s 259s __loop_range1 = range(len(ciffile[__pycitems[0]])) 259s for i in __loop_range1: 259s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 259s __pyallitems = {'_model_site.index', '_model_site.type_symbol', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.radius_contact', '_model_site.adp_matrix_beta'} 259s print('names in cat = %s' % repr(__pyallitems)) 259s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 259s print('names in cat -> %s' % repr(__pycitems)) 259s if len(__pycitems)==0: 259s __pydummy = ciffile['_model_site.label'] 259s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 259s print('After category creation, names in cat ->' + repr(__pycitems)) 259s 259s __loop_range2 = range(len(ciffile[__pycitems[0]])) 259s for j in __loop_range2: 259s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 259s continue 259s 259s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 259s 259s d1 = numpy.linalg.norm( v1) 259s 259s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 259s continue 259s 259s 259s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 259s 259s __pyallitems = {'_model_site.index', '_model_site.type_symbol', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.radius_contact', '_model_site.adp_matrix_beta'} 259s print('names in cat = %s' % repr(__pyallitems)) 259s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 259s print('names in cat -> %s' % repr(__pycitems)) 259s if len(__pycitems)==0: 259s __pydummy = ciffile['_model_site.label'] 259s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 259s print('After category creation, names in cat ->' + repr(__pycitems)) 259s 259s __loop_range3 = range(len(ciffile[__pycitems[0]])) 259s __loop_range3 = [a for a in __loop_range3 if a > j] 259s for k in __loop_range3: 259s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 259s continue 259s 259s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 259s 259s d2 = numpy.linalg.norm( v2) 259s 259s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 259s continue 259s 259s 259s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 259s 259s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 259s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 259s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 259s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 259s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 259s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 259s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 259s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 259s 259s 259s 259s 259s 259s 259s 259s 259s Target id: _diffrn_reflns_transf_matrix.tij 259s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 259s Target id: _atom_site_aniso.matrix_b 259s Found explicit loop category alias: a for atom_site_aniso 259s Target id: _atom_type_scat.hi_ang_fox_coeffs 259s Found explicit loop category alias: t for atom_type_scat 259s Target id: _atom_type.number_in_cell 259s Found explicit loop category alias: t for atom_type 259s Target id: _geom_hbond.distance_ha 259s Found explicit loop category alias: g for geom_hbond 259s Found category used as item tag: subscribing 259s Set sub_subject to atom_site 259s Found category used as item tag: subscribing 259s Set sub_subject to atom_site 259s Target id: geom_bond 259s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 259s dmin = ciffile['_geom.bond_distance_min'] 259s __pyallitems = {'_model_site.index', '_model_site.type_symbol', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.radius_contact', '_model_site.adp_matrix_beta'} 259s print('names in cat = %s' % repr(__pyallitems)) 259s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 259s print('names in cat -> %s' % repr(__pycitems)) 259s if len(__pycitems)==0: 259s __pydummy = ciffile['_model_site.label'] 259s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 259s print('After category creation, names in cat ->' + repr(__pycitems)) 259s 259s __loop_range1 = range(len(ciffile[__pycitems[0]])) 259s for i in __loop_range1: 259s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 259s __pyallitems = {'_model_site.index', '_model_site.type_symbol', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.radius_contact', '_model_site.adp_matrix_beta'} 259s print('names in cat = %s' % repr(__pyallitems)) 259s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 259s print('names in cat -> %s' % repr(__pycitems)) 259s if len(__pycitems)==0: 259s __pydummy = ciffile['_model_site.label'] 259s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 259s print('After category creation, names in cat ->' + repr(__pycitems)) 259s 259s __loop_range2 = range(len(ciffile[__pycitems[0]])) 259s for j in __loop_range2: 259s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 259s continue 259s 259s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 259s 259s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 259s continue 259s 259s 259s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 259s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 259s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 259s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 259s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 259s 259s 259s 259s 259s 259s 259s Target id: _model_site.cartn_xyz 259s Found explicit loop category alias: m for model_site 259s Target id: _exptl_crystal.colour 259s Target id: _space_group_symop.rt 259s Target id: _cell.reciprocal_angle_gamma 259s Found explicit loop category alias: c for cell 259s Target id: _atom_sites_cartn_transform.mat_22 259s Target id: _atom_sites_cartn_transform.mat_21 259s Target id: _space_group.multiplicity 259s Target id: _cell.reciprocal_vector_a 259s Found explicit loop category alias: c for cell 259s Target id: geom_torsion 259s Syntax error at position 1410, line 83712 token =, value = 259s Surrounding text: .atom_site_label_1 = m1.label 259s .atom_site_label_2 *= m2.label 259s .atom_site_label_3 = m3.label 259s 259s Syntax error in method for geom_torsion; leaving as is 259s ("", 'SyntaxError()') 259s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 259s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 259s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 259s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 259s ~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 259s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 259s tok = call_errorfunc(self.errorfunc, errtoken, self) 259s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 259s r = errorfunc(token) 259s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 259s raise SyntaxError 259s None 259s Target id: _atom_sites_cartn_transform.mat_32 259s Target id: _diffrn_standard_refln.hkl 259s Found explicit loop category alias: d for diffrn_standard_refln 259s Target id: _refln.b_calc 259s Target id: _cell_measurement_refln.hkl 259s Found explicit loop category alias: c for cell_measurement_refln 259s Target id: _atom_type.radius_contact 259s Target id: _cell.reciprocal_length_a 259s Target id: _model_site.adp_eigen_system 259s Target id: _atom_type_scat.dispersion_real 259s Found explicit loop category alias: q for atom_type_scat 259s Target id: _model_site.radius_bond 259s Found explicit loop category alias: m for model_site 259s Found category used as item tag: subscribing 259s Set sub_subject to atom_type 259s Target id: _model_site.fract_xyz 259s Found explicit loop category alias: m for model_site 259s Found category used as item tag: subscribing 259s Set sub_subject to atom_site 259s Target id: _diffrn_orient_refln.hkl 259s Found explicit loop category alias: a for diffrn_orient_refln 259s Target id: _geom_bond.distance 259s Found explicit loop category alias: b for geom_bond 259s Found category used as item tag: subscribing 259s Set sub_subject to atom_site 259s Target id: _atom_sites_cartn_transform.mat_13 259s Target id: _refine_diff.density_max 259s Target id: _reflns.limit_max 259s Found explicit loop category alias: t for reflns 259s Target id: _cell.convert_uij_to_betaij 259s Found explicit loop category alias: c for cell 259s Target id: _refln.f_squared_meas_su 259s Target id: _atom_site_aniso.type_symbol 259s Target id: _geom_angle.value 259s Found explicit loop category alias: a for geom_angle 259s Found category used as item tag: subscribing 259s Set sub_subject to atom_site 259s Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] 259s Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] 259s Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 259s Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] 259s Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] 259s Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"] 259s Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] 259s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 259s def SymKey (s,ciffile): 259s if s=='.': 259s n = 1 259s 259s else: 259s n = int( s[0]) 259s 259s SymKey = n 259s 259s 259s return SymKey 259s 259s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 259s def Closest (v,w,ciffile): 259s d = numpy.subtract(v,w) 259s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 259s 259s Closest = list( [drel_runtime.drel_add(v,t),t]) 259s 259s 259s return Closest 259s 259s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 259s def AtomType (s,ciffile): 259s m = len( s) 259s n = 1 259s 259s if m>1 and s[1] not in '0123456789': 259s n = 2 259s 259s 259s if m>2 and s[2] in '+-': 259s n = 3 259s 259s 259s if m>3 and s[3] in '+-': 259s n = 4 259s 259s 259s AtomType = s[0:n] 259s 259s 259s return AtomType 259s 259s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 259s def SeitzFromJones (j,ciffile): 259s joneschrs = "123456xyz/,+- " 259s s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') 259s 259s axis = 0 259s 259s sign = 1 259s 259s inum = 0 259s 259s for i in range(0,numpy.subtract(len( j),1)+1,1): 259s c = j[i] 259s if c not in joneschrs: 259s print( 'illegal char in symmetry xyz') 259s 259s 259s if c==' ': 259s continue 259s 259s 259s if c==',': 259s axis = drel_runtime.aug_add(axis,1) 259s inum = 0 259s 259s sign = 1 259s 259s 259s elif c=='+': 259s sign = drel_runtime.drel_dot(+1,1) 259s 259s elif c=='-': 259s sign = drel_runtime.drel_dot(-1,1) 259s 259s elif c=='x': 259s s[axis,0] = sign 259s 259s elif c=='y': 259s s[axis,1] = sign 259s 259s elif c=='z': 259s s[axis,2] = sign 259s 259s else: 259s if inum==0: 259s m = int( c) 259s 259s if inum==1 and c!='/': 259s print( 'illegal num in symmetry xyz') 259s 259s 259s if inum==2: 259s n = int( c) 259s if n==5: 259s print( 'illegal translation in symmetry xyz') 259s 259s 259s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 259s 259s sign = 1 259s 259s 259s 259s inum = drel_runtime.aug_add(inum,1) 259s 259s 259s 259s 259s 259s SeitzFromJones = s 259s 259s 259s return SeitzFromJones 261s . 261s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 261s def Symop (n,t,ciffile): 261s d = drel_runtime.drel_add(t,5) 261s Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) 261s 261s 261s return Symop 261s 261s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 261s def SymLat (s,ciffile): 261s if s[0]==' ': 261s v = StarList([5,5,5]) 261s 261s else: 261s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 261s 261s SymLat = numpy.subtract(v,5) 261s 261s 261s return SymLat 261s 261s Set sub_subject to space_group_symop 261s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 261s def SymEquiv (c,x,ciffile): 261s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 261s SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) 261s 261s 261s return SymEquiv 261s 261s All recursive calls will set allow_defaults to False 261s Recursion watch: call stack: ['_atom_type.radius_bond'] 261s Aliases for _atom_type.radius_bond: [('_atom_type.radius_bond', ['_atom_type.radius_bond', '_atom_type_radius_bond'])] 261s Warning: no way of deriving item _atom_type.radius_bond, allow_defaults is False 261s All recursive calls will set allow_defaults to True 261s Recursion watch: call stack: ['_atom_type.radius_bond'] 261s Aliases for _atom_type.radius_bond: [('_atom_type.radius_bond', ['_atom_type.radius_bond', '_atom_type_radius_bond'])] 261s _atom_type.symbol: is_value False provide_value False value ['O', 'C', 'H'] 261s Indexed on _atom_type.symbol to get [0.74, 0.77, 0.37] for ['o', 'c', 'h'] 261s Adding _atom_type.radius_bond, found pre-existing names: ['_atom_type.atomic_mass', '_atom_type.oxidation_number', '_atom_type.symbol', '_atom_type.number_in_cell'] 261s _atom_type.atomic_mass: is_value False provide_value False value ['15.999', '12.011', '1.008'] 261s _atom_type.radius_bond: is_value True provide_value False value [0.74, 0.77, 0.37] 261s Turning [0.74, 0.77, 0.37] into string 261s Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell', '_atom_type.radius_bond'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal']} 261s Set _atom_type.radius_bond to derived value [0.74, 0.77, 0.37] 261s CIF_CORE3.0.06 is a DDLm dictionary 261s Import mode All applied to following frames 261s ['_diffrn_refln.counts_bg_1', '_atom_site_aniso.u_33', '_geom_hbond.atom_site_label_d', '_diffrn_orient_matrix.ub_22', '_atom_site.label_component_6', '_diffrn_standard_refln.index_k', '_atom_site_aniso.b_13', '_atom_type.element_symbol', '_geom_contact.atom_site_label_2', '_diffrn_orient_refln.angle_omega', '_reflns.limit_h_min', '_reflns.limit_l_min', '_exptl_crystal_face.diffr_kappa', '_atom_type_scat.hi_ang_fox_c2', '_diffrn_orient_matrix.ub_31', '_atom_site.cartn_x_su', '_geom_torsion.site_symmetry_4', '_atom_site_aniso.u_33_su', '_atom_type_scat.cromer_mann_b2', '_diffrn_orient_refln.angle_kappa', '_diffrn_refln.counts_total', '_atom_site_aniso.b_23_su', '_cell_measurement_refln.index_k', '_diffrn_reflns_transf_matrix.12', '_diffrn_orient_refln.angle_chi', '_atom_site.cartn_y_su', '_cell.length_a', '_diffrn_refln.index_k', '_atom_site_aniso.u_23_su', '_diffrn_orient_matrix.ub_32', '_diffrn_refln.angle_psi', '_atom_site.label_component_4', '_cell_measurement_refln.index_h', '_atom_site_aniso.b_22', '_cell.angle_gamma_su', '_cell_measurement_refln.index_l', '_geom_torsion.atom_site_label_2', '_exptl_crystal_face.diffr_chi', '_geom_angle.site_symmetry_3', '_diffrn_refln.index_h', '_exptl_crystal_face.diffr_psi', '_geom_angle.site_symmetry_1', '_atom_sites_cartn_transform.vec_2', '_cell.angle_beta', '_atom_sites_fract_transform.mat_22', '_atom_site_aniso.b_11_su', '_atom_sites_fract_transform.mat_13', '_reflns.limit_k_min', '_diffrn_reflns_transf_matrix.13', '_geom_bond.atom_site_label_1', '_diffrn_refln.counts_bg_2', '_diffrn_reflns.limit_l_min', '_atom_site_aniso.u_11', '_atom_sites_cartn_transform.mat_11', '_diffrn_orient_matrix.ub_13', '_diffrn_reflns.limit_l_max', '_atom_sites_fract_transform.mat_11', '_display_colour.blue', '_refln.index_l', '_diffrn_orient_refln.angle_psi', '_atom_sites_fract_transform.mat_23', '_atom_type.atomic_mass', '_atom_sites_fract_transform.mat_31', '_geom_angle.atom_site_label_3', '_atom_site_aniso.b_33', '_atom_site_aniso.b_11', '_diffrn_reflns_transf_matrix.11', '_geom_bond.site_symmetry_1', '_atom_site.fract_y_su', '_geom_torsion.atom_site_label_4', '_reflns.limit_l_max', '_atom_site.fract_z_su', '_diffrn_refln.counts_peak', '_space_group.name_h-m_ref', '_atom_site.label_component_2', '_cell.angle_beta_su', '_atom_site_aniso.u_23', '_geom_torsion.site_symmetry_2', '_diffrn_orient_refln.index_l', '_atom_sites_cartn_transform.mat_33', '_geom_torsion.atom_site_label_3', '_atom_site.label_component_1', '_atom_sites_cartn_transform.mat_31', '_geom_angle.atom_site_label_1', '_diffrn_orient_refln.index_k', '_atom_sites_fract_transform.mat_33', '_atom_site_aniso.u_11_su', '_atom_sites_cartn_transform.mat_23', '_cell.length_b_su', '_exptl_crystal_appearance.hue', '_atom_site.label_component_3', '_geom_bond.atom_site_label_2', '_atom_site.fract_z', '_cell.angle_alpha_su', '_diffrn_orient_matrix.ub_11', '_atom_sites_fract_transform.vec_3', '_display_colour.red', '_diffrn_reflns_transf_matrix.31', '_atom_site.fract_y', '_atom_site_aniso.b_13_su', '_geom_torsion.site_symmetry_3', '_diffrn_reflns.limit_h_min', '_diffrn_standard_refln.index_h', '_cell.angle_gamma', '_atom_site_aniso.u_13_su', '_atom_type_scat.hi_ang_fox_c1', '_diffrn_reflns_transf_matrix.22', '_atom_site.label', '_atom_type.electron_count', '_atom_type_scat.cromer_mann_c', '_diffrn_orient_refln.index_h', '_model_site.symop', '_atom_site_aniso.u_22', '_geom_angle.site_symmetry_2', '_atom_site.fract_x', '_atom_type.atomic_number', '_diffrn_orient_matrix.ub_23', '_atom_site.cartn_z', '_atom_sites_fract_transform.mat_12', '_diffrn_orient_matrix.ub_12', '_atom_type_scat.cromer_mann_b1', '_geom_hbond.site_symmetry_h', '_atom_type.display_colour', '_atom_site_aniso.b_12_su', '_diffrn_refln.angle_phi', '_diffrn_refln.angle_theta', '_reflns.limit_h_max', '_geom_torsion.atom_site_label_1', '_atom_type_scat.hi_ang_fox_c0', '_diffrn_source.target', '_geom_torsion.site_symmetry_1', '_geom_hbond.atom_site_label_h', '_diffrn_reflns_transf_matrix.23', '_atom_type_scat.dispersion_imag_mo', '_diffrn_orient_matrix.ub_33', '_atom_site_aniso.b_23', '_exptl_crystal_face.index_h', '_refln.index_k', '_diffrn_refln.counts_net', '_diffrn_orient_matrix.ub_21', '_atom_site.cartn_x', '_atom_sites_cartn_transform.vec_1', '_cell.angle_alpha', '_atom_type_scat.cromer_mann_b4', '_atom_site.fract_x_su', '_geom_hbond.site_symmetry_d', '_atom_sites_cartn_transform.mat_12', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.cromer_mann_a3', '_cell.length_c', '_reflns.limit_k_max', '_exptl_crystal_face.index_k', '_diffrn_reflns_transf_matrix.21', '_diffrn_refln.angle_kappa', '_atom_site_aniso.b_22_su', '_diffrn_orient_refln.angle_theta', '_cell.length_a_su', '_atom_site_aniso.u_12_su', '_atom_type_scat.cromer_mann_a2', '_geom_contact.site_symmetry_1', '_atom_sites_cartn_transform.vec_3', '_atom_type.radius_bond', '_atom_sites_cartn_transform.mat_22', '_atom_site.cartn_y', '_atom_sites_cartn_transform.mat_21', '_atom_type_scat.dispersion_real_cu', '_atom_sites_fract_transform.mat_32', '_geom_contact.atom_site_label_1', '_geom_hbond.site_symmetry_a', '_atom_site_aniso.b_33_su', '_diffrn_refln.angle_chi', '_atom_sites_cartn_transform.mat_32', '_atom_sites_fract_transform.vec_1', '_cell.length_b', '_atom_site.cartn_z_su', '_atom_type_scat.cromer_mann_b3', '_atom_site_aniso.u_13', '_diffrn_refln.index_l', '_diffrn_reflns_transf_matrix.32', '_atom_site_aniso.b_12', '_atom_sites_fract_transform.vec_2', '_atom_type_scat.hi_ang_fox_c3', '_diffrn_orient_refln.angle_phi', '_geom_contact.site_symmetry_2', '_atom_type_scat.cromer_mann_a1', '_diffrn_reflns.limit_k_min', '_display_colour.green', '_refln.index_h', '_atom_type_scat.dispersion_real_mo', '_diffrn_reflns.limit_h_max', '_geom_hbond.atom_site_label_a', '_diffrn_standard_refln.index_l', '_diffrn_refln.angle_omega', '_exptl_crystal_face.diffr_phi', '_atom_sites_cartn_transform.mat_13', '_exptl_crystal_face.index_l', '_model_site.display_colour', '_atom_site_aniso.u_22_su', '_cell.length_c_su', '_diffrn_reflns.limit_k_max', '_space_group.name_schoenflies', '_atom_type_scat.cromer_mann_a4', '_atom_site.label_component_0', '_atom_site.label_component_5', '_atom_site_aniso.u_12', '_geom_bond.site_symmetry_2', '_display_colour.hue', '_diffrn_reflns_transf_matrix.33', '_atom_sites_fract_transform.mat_21'] 261s TEMPL_ATTR1.4.08 is a DDLm dictionary 261s Import mode All applied to following frames 261s [] 261s Loopable cats:[] 261s Expansion list:{} 261s Expansion cat/obj values: {} 261s Keys for categories{} 261s Added file:///tmp/autopkgtest.Sdh1QQ/build.422/src/dictionaries/templ_attr.cif to cached dictionaries 261s COM_VAL1.4.05 is a DDLm dictionary 261s Import mode All applied to following frames 261s [] 261s Loopable cats:[] 261s Expansion list:{} 261s Expansion cat/obj values: {} 261s Keys for categories{} 261s Added file:///tmp/autopkgtest.Sdh1QQ/build.422/src/dictionaries/templ_enum.cif to cached dictionaries 261s Loopable cats:['diffrn_standard_refln', 'diffrn_radiation_wavelength', 'geom_hbond', 'diffrn_orient_refln', 'atom_site_aniso', 'space_group_wyckoff', 'publ_author', 'diffrn_attenuator', 'refine_ls_class', 'publ_manuscript_incl_extra', 'atom_type', 'model_site', 'audit_link', 'reflns_class', 'display_colour', 'valence_ref', 'journal_index', 'reflns_shell', 'publ_body', 'geom_contact', 'citation_author', 'valence_param', 'diffrn_refln', 'atom_type_scat', 'publ_contact_author', 'space_group_symop', 'diffrn_scale_group', 'geom_angle', 'cell_measurement_refln', 'geom_bond', 'chemical_conn_atom', 'reflns_scale', 'chemical_conn_bond', 'geom_torsion', 'exptl_crystal_face', 'citation', 'refln', 'citation_editor', 'audit_contact_author', 'audit_author', 'atom_site', 'diffrn_reflns_class', 'space_group_generator'] 261s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 261s Expansion cat/obj values: {('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12']} 261s Keys for categories{'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'publ_author': [['_publ_author.name']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'refine_ls_class': [['_refine_ls_class.code']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'model_site': [['_model_site.label', '_model_site.symop']], 'audit_link': [['_audit_link.block_code']], 'reflns_class': [['_reflns_class.code']], 'display_colour': [['_display_colour.hue']], 'valence_ref': [['_valence_ref.id']], 'journal_index': [['_journal_index.id']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'publ_body': [['_publ_body.label']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'valence_param': [['_valence_param.id']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'publ_contact_author': [['_publ_contact_author.name']], 'space_group_symop': [['_space_group_symop.id']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'reflns_scale': [['_reflns_scale.group_code']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'citation': [['_citation.id']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'audit_contact_author': [['_audit_contact_author.name']], 'audit_author': [['_audit_author.name']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'space_group_generator': [['_space_group_generator.key']]} 261s Doing full dictionary initialisation 261s Target id: _diffrn_orient_matrix.ubij 261s Found explicit loop category alias: o for diffrn_orient_matrix 261s Target id: _space_group_symop.r 261s Target id: _refln.sin_theta_over_lambda 261s Found explicit loop category alias: r for refln 261s Target id: _cell.atomic_mass 261s Target id: _cell.metric_tensor 261s Found explicit loop category alias: c for cell 261s Target id: _geom_hbond.distance_da 261s Found explicit loop category alias: g for geom_hbond 261s Found category used as item tag: subscribing 261s Set sub_subject to atom_site 261s Found category used as item tag: subscribing 261s Set sub_subject to atom_site 261s Target id: _display_colour.rgb 261s Found explicit loop category alias: c for display_colour 261s Target id: _atom_site.cartn_xyz 261s Found explicit loop category alias: a for atom_site 261s Target id: _atom_site_aniso.matrix_u 261s Found explicit loop category alias: a for atom_site_aniso 261s Target id: _refln.form_factor_table 261s Found explicit loop category alias: r for refln 261s Target id: _exptl_crystal.density_diffrn 261s Target id: _refine_ls.f_calc_precision 261s Target id: _atom_type_scat.dispersion 261s Found explicit loop category alias: s for atom_type_scat 261s Target id: _refine_diff.density_rms 261s Target id: _refln.a_calc 261s Target id: _refln.f_meas 261s Target id: _model_site.adp_matrix_beta 261s Found explicit loop category alias: m for model_site 261s Set sub_subject to atom_site 261s Set sub_subject to space_group_symop 261s Target id: _refln.f_meas_su 261s Target id: _space_group_symop.seitz_matrix 261s Target id: _refine_ls.r_factor_all 261s Target id: _atom_type_scat.cromer_mann_coeffs 261s Found explicit loop category alias: t for atom_type_scat 261s Target id: _geom_contact.distance 261s Found explicit loop category alias: c for geom_contact 261s Found category used as item tag: subscribing 261s Set sub_subject to atom_site 261s Target id: _atom_sites_cartn_transform.mat_11 261s Target id: atom_type 261s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 261s typelist = list() 261s __pyallitems = {'_atom_site.Cartn_y_su', '_atom_site.disorder_assembly', '_atom_site_aniso.B_23_su', '_atom_site.fract_y', '_atom_site_aniso.B_22', '_atom_site.calc_flag', '_atom_site.label_component_6', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_12', '_atom_site.Cartn_x_su', '_atom_site.refinement_flags_occupancy', '_atom_site.Cartn_z', '_atom_site.Cartn_x', '_atom_site.Cartn_y', '_atom_site_aniso.U_13_su', '_atom_site.U_iso_or_equiv', '_atom_site.type_symbol', '_atom_site.calc_attached_atom', '_atom_site.label', '_atom_site.Wyckoff_symbol', '_atom_site.constraints', '_atom_site.chemical_conn_number', '_atom_site.occupancy_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_23', '_atom_site_aniso.U_23_su', '_atom_site_aniso.matrix_B', '_atom_site.fract_x', '_atom_site_aniso.ratio', '_atom_site.fract_xyz', '_atom_site.tensor_beta', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.B_12_su', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22', '_atom_site.description', '_atom_site.fract_y_su', '_atom_site.fract_z_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_11_su', '_atom_site.label_component_2', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_11_su', '_atom_site.restraints', '_atom_site_aniso.U_11', '_atom_site_aniso.U_12_su', '_atom_site.adp_type', '_atom_site_aniso.B_22_su', '_atom_site.occupancy', '_atom_site_aniso.B_13', '_atom_site.label_component_1', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_12', '_atom_site.label_component_4', '_atom_site.disorder_group', '_atom_site.refinement_flags', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_23', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.B_33_su', '_atom_site.fract_x_su', '_atom_site.site_symmetry_order', '_atom_site.B_iso_or_equiv', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_11', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_13', '_atom_site.label_component_3', '_atom_site_aniso.B_33', '_atom_site.fract_z', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_0', '_atom_site_aniso.U_22_su', '_atom_site.label_component_5', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Cartn_z_su', '_atom_site.attached_hydrogens'} 261s print('names in cat = %s' % repr(__pyallitems)) 261s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 261s print('names in cat -> %s' % repr(__pycitems)) 261s if len(__pycitems)==0: 261s __pydummy = ciffile['_atom_site.label'] 261s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 261s print('After category creation, names in cat ->' + repr(__pycitems)) 261s 261s __loop_range1 = range(len(ciffile[__pycitems[0]])) 261s for __pi1 in __loop_range1: 261s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 261s if type not in typelist: 261s typelist = drel_runtime.aug_append(typelist,type) 261s 261s 261s 261s for type in copy(typelist): 261s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 261s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 261s 261s 261s 261s Target id: _cell.volume 261s Found explicit loop category alias: c for cell 261s Target id: model_site 261s Found category used as item tag: subscribing 261s Set sub_subject to atom_type 261s Found category used as item tag: subscribing 261s Set sub_subject to atom_type 261s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 261s atomlist = list() 261s __pyallitems = {'_atom_site.Cartn_y_su', '_atom_site.disorder_assembly', '_atom_site_aniso.B_23_su', '_atom_site.fract_y', '_atom_site_aniso.B_22', '_atom_site.calc_flag', '_atom_site.label_component_6', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_12', '_atom_site.Cartn_x_su', '_atom_site.refinement_flags_occupancy', '_atom_site.Cartn_z', '_atom_site.Cartn_x', '_atom_site.Cartn_y', '_atom_site_aniso.U_13_su', '_atom_site.U_iso_or_equiv', '_atom_site.type_symbol', '_atom_site.calc_attached_atom', '_atom_site.label', '_atom_site.Wyckoff_symbol', '_atom_site.constraints', '_atom_site.chemical_conn_number', '_atom_site.occupancy_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_23', '_atom_site_aniso.U_23_su', '_atom_site_aniso.matrix_B', '_atom_site.fract_x', '_atom_site_aniso.ratio', '_atom_site.fract_xyz', '_atom_site.tensor_beta', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.B_12_su', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22', '_atom_site.description', '_atom_site.fract_y_su', '_atom_site.fract_z_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_11_su', '_atom_site.label_component_2', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_11_su', '_atom_site.restraints', '_atom_site_aniso.U_11', '_atom_site_aniso.U_12_su', '_atom_site.adp_type', '_atom_site_aniso.B_22_su', '_atom_site.occupancy', '_atom_site_aniso.B_13', '_atom_site.label_component_1', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_12', '_atom_site.label_component_4', '_atom_site.disorder_group', '_atom_site.refinement_flags', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_23', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.B_33_su', '_atom_site.fract_x_su', '_atom_site.site_symmetry_order', '_atom_site.B_iso_or_equiv', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_11', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_13', '_atom_site.label_component_3', '_atom_site_aniso.B_33', '_atom_site.fract_z', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_0', '_atom_site_aniso.U_22_su', '_atom_site.label_component_5', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Cartn_z_su', '_atom_site.attached_hydrogens'} 261s print('names in cat = %s' % repr(__pyallitems)) 261s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 261s print('names in cat -> %s' % repr(__pycitems)) 261s if len(__pycitems)==0: 261s __pydummy = ciffile['_atom_site.label'] 261s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 261s print('After category creation, names in cat ->' + repr(__pycitems)) 261s 261s __loop_range1 = range(len(ciffile[__pycitems[0]])) 261s for __pi1 in __loop_range1: 261s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 261s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 261s 261s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 261s 261s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 261s 261s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 261s 261s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 261s 261s 261s molelist = list() 261s dmin = ciffile['_geom.bond_distance_min'] 261s m = 0 261s n = 0 261s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 261s if m1!=0: 261s continue 261s 261s m = drel_runtime.aug_add(m,1) 261s 261s n = drel_runtime.aug_add(n,1) 261s 261s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 261s 261s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 261s 261s while True: 261s connect = "no" 261s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 261s if m2!=m: 261s continue 261s 261s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 261s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 261s __pyallitems = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 261s print('names in cat = %s' % repr(__pyallitems)) 261s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 261s print('names in cat -> %s' % repr(__pycitems)) 261s if len(__pycitems)==0: 261s __pydummy = ciffile['_space_group_symop.id'] 261s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 261s print('After category creation, names in cat ->' + repr(__pycitems)) 261s 261s __loop_range2 = range(len(ciffile[__pycitems[0]])) 261s for ns in __loop_range2: 261s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 261s bxyz,tran = Closest( axyz,a2,ciffile) 261s 261s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 261s 261s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 261s 261s if d>dmin and d %s' % repr(__pycitems)) 261s if len(__pycitems)==0: 261s __pydummy = ciffile['_model_site.label'] 261s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 261s print('After category creation, names in cat ->' + repr(__pycitems)) 261s 261s __loop_range1 = range(len(ciffile[__pycitems[0]])) 261s for __pi1 in __loop_range1: 261s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 261s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 261s 261s __pyallitems = {'_model_site.index', '_model_site.type_symbol', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.radius_contact', '_model_site.adp_matrix_beta'} 261s print('names in cat = %s' % repr(__pyallitems)) 261s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 261s print('names in cat -> %s' % repr(__pycitems)) 261s if len(__pycitems)==0: 261s __pydummy = ciffile['_model_site.label'] 261s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 261s print('After category creation, names in cat ->' + repr(__pycitems)) 261s 261s __loop_range2 = range(len(ciffile[__pycitems[0]])) 261s for __pi2 in __loop_range2: 261s if ciffile["_model_site.symop"][__pi2]!='1_555': 261s continue 261s 261s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 261s 261s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 261s 261s label = ciffile["_model_site.label"][__pi2] 261s 261s __pyallitems = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 261s print('names in cat = %s' % repr(__pyallitems)) 261s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 261s print('names in cat -> %s' % repr(__pycitems)) 261s if len(__pycitems)==0: 261s __pydummy = ciffile['_space_group_symop.id'] 261s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 261s print('After category creation, names in cat ->' + repr(__pycitems)) 261s 261s __loop_range3 = range(len(ciffile[__pycitems[0]])) 261s for ns in __loop_range3: 261s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) 261s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 261s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 261s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 261s tran = list( StarList([i,j,k])) 261s bxyz = drel_runtime.drel_add(axyz,tran) 261s 261s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 261s 261s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 261s 261s if dradc: 261s continue 261s 261s 261s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 261s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 261s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 261s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 261s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 261s 261s 261s 261s 261s 261s 261s 261s 261s 261s 261s 261s 261s Target id: _exptl_crystal.f_000 261s Target id: _geom_hbond.angle_dha 261s Found explicit loop category alias: a for geom_hbond 261s Found category used as item tag: subscribing 261s Set sub_subject to atom_site 261s Target id: _atom_sites_cartn_transform.mat_23 261s Target id: _atom_type.key 261s Target id: _refln.a_meas 261s Target id: _refln.f_calc 261s Target id: _cell.reciprocal_angle_alpha 261s Found explicit loop category alias: c for cell 261s Target id: _refine_diff.density_min 261s Target id: _refln.f_squared_meas 261s Target id: _cell.reciprocal_vector_c 261s Found explicit loop category alias: c for cell 261s Target id: _cell.vector_b 261s Target id: _cell.reciprocal_orthogonal_matrix 261s Target id: _atom_type_scat.dispersion_imag 261s Found explicit loop category alias: q for atom_type_scat 261s Target id: _refln.b_meas 261s Target id: _atom_site.type_symbol 261s Target id: _refln.f_squared_calc 261s Target id: _atom_site.fract_xyz 261s Found explicit loop category alias: a for atom_site 261s Target id: _cell.reciprocal_length_c 261s Target id: _atom_site.tensor_beta 261s Found explicit loop category alias: a for atom_site 261s Target id: _model_site.radius_contact 261s Found explicit loop category alias: m for model_site 261s Found category used as item tag: subscribing 261s Set sub_subject to atom_type 261s Target id: _space_group.crystal_system 261s Target id: _space_group_symop.t 261s Target id: _cell.orthogonal_matrix 261s Found explicit loop category alias: c for cell 261s Target id: _reflns.limit_min 261s Found explicit loop category alias: t for reflns 261s Target id: _cell.reciprocal_metric_tensor 261s Found explicit loop category alias: c for cell 261s Target id: _exptl_crystal_face.hkl 261s Found explicit loop category alias: f for exptl_crystal_face 261s Target id: _atom_sites_fract_transform.matrix 261s Found explicit loop category alias: a for atom_sites_fract_transform 261s Target id: _atom_sites_fract_transform.vector 261s Found explicit loop category alias: t for atom_sites_fract_transform 261s Target id: _cell.reciprocal_angle_beta 261s Found explicit loop category alias: c for cell 261s Target id: _refln.d_spacing 261s Target id: _space_group_symop.id 261s Target id: _refln.intensity_calc 261s Target id: _atom_sites_cartn_transform.mat_12 261s Target id: _refln.phase_calc 261s Target id: geom_angle 261s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 261s dmin = ciffile['_geom.bond_distance_min'] 261s __pyallitems = {'_model_site.index', '_model_site.type_symbol', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.radius_contact', '_model_site.adp_matrix_beta'} 261s print('names in cat = %s' % repr(__pyallitems)) 261s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 261s print('names in cat -> %s' % repr(__pycitems)) 261s if len(__pycitems)==0: 261s __pydummy = ciffile['_model_site.label'] 261s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 261s print('After category creation, names in cat ->' + repr(__pycitems)) 261s 261s __loop_range1 = range(len(ciffile[__pycitems[0]])) 261s for i in __loop_range1: 261s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 261s __pyallitems = {'_model_site.index', '_model_site.type_symbol', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.radius_contact', '_model_site.adp_matrix_beta'} 261s print('names in cat = %s' % repr(__pyallitems)) 261s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 261s print('names in cat -> %s' % repr(__pycitems)) 261s if len(__pycitems)==0: 261s __pydummy = ciffile['_model_site.label'] 261s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 261s print('After category creation, names in cat ->' + repr(__pycitems)) 261s 261s __loop_range2 = range(len(ciffile[__pycitems[0]])) 261s for j in __loop_range2: 261s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 261s continue 261s 261s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 261s 261s d1 = numpy.linalg.norm( v1) 261s 261s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 261s continue 261s 261s 261s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 261s 261s __pyallitems = {'_model_site.index', '_model_site.type_symbol', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.radius_contact', '_model_site.adp_matrix_beta'} 261s print('names in cat = %s' % repr(__pyallitems)) 261s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 261s print('names in cat -> %s' % repr(__pycitems)) 261s if len(__pycitems)==0: 261s __pydummy = ciffile['_model_site.label'] 261s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 261s print('After category creation, names in cat ->' + repr(__pycitems)) 261s 261s __loop_range3 = range(len(ciffile[__pycitems[0]])) 261s __loop_range3 = [a for a in __loop_range3 if a > j] 261s for k in __loop_range3: 261s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 261s continue 261s 261s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 261s 261s d2 = numpy.linalg.norm( v2) 261s 261s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 261s continue 261s 261s 261s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 261s 261s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 261s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 261s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 261s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 261s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 261s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 261s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 261s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 261s 261s 261s 261s 261s 261s 261s 261s 261s Target id: _diffrn_reflns_transf_matrix.tij 261s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 261s Target id: _atom_site_aniso.matrix_b 261s Found explicit loop category alias: a for atom_site_aniso 261s Target id: _atom_type_scat.hi_ang_fox_coeffs 261s Found explicit loop category alias: t for atom_type_scat 261s Target id: _atom_type.number_in_cell 261s Found explicit loop category alias: t for atom_type 261s Target id: _geom_hbond.distance_ha 261s Found explicit loop category alias: g for geom_hbond 261s Found category used as item tag: subscribing 261s Set sub_subject to atom_site 261s Found category used as item tag: subscribing 261s Set sub_subject to atom_site 261s Target id: geom_bond 261s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 261s dmin = ciffile['_geom.bond_distance_min'] 261s __pyallitems = {'_model_site.index', '_model_site.type_symbol', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.radius_contact', '_model_site.adp_matrix_beta'} 261s print('names in cat = %s' % repr(__pyallitems)) 261s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 261s print('names in cat -> %s' % repr(__pycitems)) 261s if len(__pycitems)==0: 261s __pydummy = ciffile['_model_site.label'] 261s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 261s print('After category creation, names in cat ->' + repr(__pycitems)) 261s 261s __loop_range1 = range(len(ciffile[__pycitems[0]])) 261s for i in __loop_range1: 261s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 261s __pyallitems = {'_model_site.index', '_model_site.type_symbol', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.radius_contact', '_model_site.adp_matrix_beta'} 261s print('names in cat = %s' % repr(__pyallitems)) 261s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 261s print('names in cat -> %s' % repr(__pycitems)) 261s if len(__pycitems)==0: 261s __pydummy = ciffile['_model_site.label'] 261s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 261s print('After category creation, names in cat ->' + repr(__pycitems)) 261s 261s __loop_range2 = range(len(ciffile[__pycitems[0]])) 261s for j in __loop_range2: 261s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 261s continue 261s 261s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 261s 261s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 261s continue 261s 261s 261s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 261s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 261s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 261s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 261s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 261s 261s 261s 261s 261s 261s 261s Target id: _model_site.cartn_xyz 261s Found explicit loop category alias: m for model_site 261s Target id: _exptl_crystal.colour 261s Target id: _space_group_symop.rt 261s Target id: _cell.reciprocal_angle_gamma 261s Found explicit loop category alias: c for cell 261s Target id: _atom_sites_cartn_transform.mat_22 261s Target id: _atom_sites_cartn_transform.mat_21 261s Target id: _space_group.multiplicity 261s Target id: _cell.reciprocal_vector_a 261s Found explicit loop category alias: c for cell 261s Target id: geom_torsion 261s Syntax error at position 1410, line 89766 token =, value = 261s Surrounding text: .atom_site_label_1 = m1.label 261s .atom_site_label_2 *= m2.label 261s .atom_site_label_3 = m3.label 261s 261s Syntax error in method for geom_torsion; leaving as is 261s ("", 'SyntaxError()') 261s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 261s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 261s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 261s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 261s ~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 261s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 261s tok = call_errorfunc(self.errorfunc, errtoken, self) 261s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 261s r = errorfunc(token) 261s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 261s raise SyntaxError 261s None 261s Target id: _atom_sites_cartn_transform.mat_32 261s Target id: _diffrn_standard_refln.hkl 261s Found explicit loop category alias: d for diffrn_standard_refln 261s Target id: _refln.b_calc 261s Target id: _cell_measurement_refln.hkl 261s Found explicit loop category alias: c for cell_measurement_refln 261s Target id: _atom_type.radius_contact 261s Target id: _cell.reciprocal_length_a 261s Target id: _model_site.adp_eigen_system 261s Target id: _atom_type_scat.dispersion_real 261s Found explicit loop category alias: q for atom_type_scat 261s Target id: _model_site.radius_bond 261s Found explicit loop category alias: m for model_site 261s Found category used as item tag: subscribing 261s Set sub_subject to atom_type 261s Target id: _model_site.fract_xyz 261s Found explicit loop category alias: m for model_site 261s Found category used as item tag: subscribing 261s Set sub_subject to atom_site 261s Target id: _diffrn_orient_refln.hkl 261s Found explicit loop category alias: a for diffrn_orient_refln 261s Target id: _geom_bond.distance 261s Found explicit loop category alias: b for geom_bond 261s Found category used as item tag: subscribing 261s Set sub_subject to atom_site 261s Target id: _atom_sites_cartn_transform.mat_13 261s Target id: _refine_diff.density_max 261s Target id: _reflns.limit_max 261s Found explicit loop category alias: t for reflns 261s Target id: _cell.convert_uij_to_betaij 261s Found explicit loop category alias: c for cell 261s Target id: _refln.f_squared_meas_su 261s Target id: _atom_site_aniso.type_symbol 261s Target id: _geom_angle.value 261s Found explicit loop category alias: a for geom_angle 261s Found category used as item tag: subscribing 261s Set sub_subject to atom_site 261s Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] 261s Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] 261s Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 261s Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] 261s Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] 261s Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"] 261s Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] 261s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 261s def SymKey (s,ciffile): 261s if s=='.': 261s n = 1 261s 261s else: 261s n = int( s[0]) 261s 261s SymKey = n 261s 261s 261s return SymKey 261s 261s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 261s def Closest (v,w,ciffile): 261s d = numpy.subtract(v,w) 261s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 261s 261s Closest = list( [drel_runtime.drel_add(v,t),t]) 261s 261s 261s return Closest 261s 261s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 261s def AtomType (s,ciffile): 261s m = len( s) 261s n = 1 261s 261s if m>1 and s[1] not in '0123456789': 261s n = 2 261s 261s 261s if m>2 and s[2] in '+-': 261s n = 3 261s 261s 261s if m>3 and s[3] in '+-': 261s n = 4 261s 261s 261s AtomType = s[0:n] 261s 261s 261s return AtomType 261s 261s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 261s def SeitzFromJones (j,ciffile): 261s joneschrs = "123456xyz/,+- " 261s s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') 261s 261s axis = 0 261s 261s sign = 1 261s 261s inum = 0 261s 261s for i in range(0,numpy.subtract(len( j),1)+1,1): 261s c = j[i] 261s if c not in joneschrs: 261s print( 'illegal char in symmetry xyz') 261s 261s 261s if c==' ': 261s continue 261s 261s 261s if c==',': 261s axis = drel_runtime.aug_add(axis,1) 261s inum = 0 261s 261s sign = 1 261s 261s 261s elif c=='+': 261s sign = drel_runtime.drel_dot(+1,1) 261s 261s elif c=='-': 261s sign = drel_runtime.drel_dot(-1,1) 261s 261s elif c=='x': 261s s[axis,0] = sign 261s 261s elif c=='y': 261s s[axis,1] = sign 261s 261s elif c=='z': 261s s[axis,2] = sign 261s 261s else: 261s if inum==0: 261s m = int( c) 261s 261s if inum==1 and c!='/': 261s print( 'illegal num in symmetry xyz') 261s 261s 261s if inum==2: 261s n = int( c) 261s if n==5: 261s print( 'illegal translation in symmetry xyz') 261s 261s 261s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 261s 261s sign = 1 261s 261s 261s 261s inum = drel_runtime.aug_add(inum,1) 261s 261s 261s 261s 261s 261s SeitzFromJones = s 261s 261s 261s return SeitzFromJones 263s . 263s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 263s def Symop (n,t,ciffile): 263s d = drel_runtime.drel_add(t,5) 263s Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) 263s 263s 263s return Symop 263s 263s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 263s def SymLat (s,ciffile): 263s if s[0]==' ': 263s v = StarList([5,5,5]) 263s 263s else: 263s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 263s 263s SymLat = numpy.subtract(v,5) 263s 263s 263s return SymLat 263s 263s Set sub_subject to space_group_symop 263s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 263s def SymEquiv (c,x,ciffile): 263s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 263s SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) 263s 263s 263s return SymEquiv 263s 263s CIF_CORE3.0.06 is a DDLm dictionary 263s Import mode All applied to following frames 263s ['_diffrn_refln.counts_bg_1', '_atom_site_aniso.u_33', '_geom_hbond.atom_site_label_d', '_diffrn_orient_matrix.ub_22', '_atom_site.label_component_6', '_diffrn_standard_refln.index_k', '_atom_site_aniso.b_13', '_atom_type.element_symbol', '_geom_contact.atom_site_label_2', '_diffrn_orient_refln.angle_omega', '_reflns.limit_h_min', '_reflns.limit_l_min', '_exptl_crystal_face.diffr_kappa', '_atom_type_scat.hi_ang_fox_c2', '_diffrn_orient_matrix.ub_31', '_atom_site.cartn_x_su', '_geom_torsion.site_symmetry_4', '_atom_site_aniso.u_33_su', '_atom_type_scat.cromer_mann_b2', '_diffrn_orient_refln.angle_kappa', '_diffrn_refln.counts_total', '_atom_site_aniso.b_23_su', '_cell_measurement_refln.index_k', '_diffrn_reflns_transf_matrix.12', '_diffrn_orient_refln.angle_chi', '_atom_site.cartn_y_su', '_cell.length_a', '_diffrn_refln.index_k', '_atom_site_aniso.u_23_su', '_diffrn_orient_matrix.ub_32', '_diffrn_refln.angle_psi', '_atom_site.label_component_4', '_cell_measurement_refln.index_h', '_atom_site_aniso.b_22', '_cell.angle_gamma_su', '_cell_measurement_refln.index_l', '_geom_torsion.atom_site_label_2', '_exptl_crystal_face.diffr_chi', '_geom_angle.site_symmetry_3', '_diffrn_refln.index_h', '_exptl_crystal_face.diffr_psi', '_geom_angle.site_symmetry_1', '_atom_sites_cartn_transform.vec_2', '_cell.angle_beta', '_atom_sites_fract_transform.mat_22', '_atom_site_aniso.b_11_su', '_atom_sites_fract_transform.mat_13', '_reflns.limit_k_min', '_diffrn_reflns_transf_matrix.13', '_geom_bond.atom_site_label_1', '_diffrn_refln.counts_bg_2', '_diffrn_reflns.limit_l_min', '_atom_site_aniso.u_11', '_atom_sites_cartn_transform.mat_11', '_diffrn_orient_matrix.ub_13', '_diffrn_reflns.limit_l_max', '_atom_sites_fract_transform.mat_11', '_display_colour.blue', '_refln.index_l', '_diffrn_orient_refln.angle_psi', '_atom_sites_fract_transform.mat_23', '_atom_type.atomic_mass', '_atom_sites_fract_transform.mat_31', '_geom_angle.atom_site_label_3', '_atom_site_aniso.b_33', '_atom_site_aniso.b_11', '_diffrn_reflns_transf_matrix.11', '_geom_bond.site_symmetry_1', '_atom_site.fract_y_su', '_geom_torsion.atom_site_label_4', '_reflns.limit_l_max', '_atom_site.fract_z_su', '_diffrn_refln.counts_peak', '_space_group.name_h-m_ref', '_atom_site.label_component_2', '_cell.angle_beta_su', '_atom_site_aniso.u_23', '_geom_torsion.site_symmetry_2', '_diffrn_orient_refln.index_l', '_atom_sites_cartn_transform.mat_33', '_geom_torsion.atom_site_label_3', '_atom_site.label_component_1', '_atom_sites_cartn_transform.mat_31', '_geom_angle.atom_site_label_1', '_diffrn_orient_refln.index_k', '_atom_sites_fract_transform.mat_33', '_atom_site_aniso.u_11_su', '_atom_sites_cartn_transform.mat_23', '_cell.length_b_su', '_exptl_crystal_appearance.hue', '_atom_site.label_component_3', '_geom_bond.atom_site_label_2', '_atom_site.fract_z', '_cell.angle_alpha_su', '_diffrn_orient_matrix.ub_11', '_atom_sites_fract_transform.vec_3', '_display_colour.red', '_diffrn_reflns_transf_matrix.31', '_atom_site.fract_y', '_atom_site_aniso.b_13_su', '_geom_torsion.site_symmetry_3', '_diffrn_reflns.limit_h_min', '_diffrn_standard_refln.index_h', '_cell.angle_gamma', '_atom_site_aniso.u_13_su', '_atom_type_scat.hi_ang_fox_c1', '_diffrn_reflns_transf_matrix.22', '_atom_site.label', '_atom_type.electron_count', '_atom_type_scat.cromer_mann_c', '_diffrn_orient_refln.index_h', '_model_site.symop', '_atom_site_aniso.u_22', '_geom_angle.site_symmetry_2', '_atom_site.fract_x', '_atom_type.atomic_number', '_diffrn_orient_matrix.ub_23', '_atom_site.cartn_z', '_atom_sites_fract_transform.mat_12', '_diffrn_orient_matrix.ub_12', '_atom_type_scat.cromer_mann_b1', '_geom_hbond.site_symmetry_h', '_atom_type.display_colour', '_atom_site_aniso.b_12_su', '_diffrn_refln.angle_phi', '_diffrn_refln.angle_theta', '_reflns.limit_h_max', '_geom_torsion.atom_site_label_1', '_atom_type_scat.hi_ang_fox_c0', '_diffrn_source.target', '_geom_torsion.site_symmetry_1', '_geom_hbond.atom_site_label_h', '_diffrn_reflns_transf_matrix.23', '_atom_type_scat.dispersion_imag_mo', '_diffrn_orient_matrix.ub_33', '_atom_site_aniso.b_23', '_exptl_crystal_face.index_h', '_refln.index_k', '_diffrn_refln.counts_net', '_diffrn_orient_matrix.ub_21', '_atom_site.cartn_x', '_atom_sites_cartn_transform.vec_1', '_cell.angle_alpha', '_atom_type_scat.cromer_mann_b4', '_atom_site.fract_x_su', '_geom_hbond.site_symmetry_d', '_atom_sites_cartn_transform.mat_12', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.cromer_mann_a3', '_cell.length_c', '_reflns.limit_k_max', '_exptl_crystal_face.index_k', '_diffrn_reflns_transf_matrix.21', '_diffrn_refln.angle_kappa', '_atom_site_aniso.b_22_su', '_diffrn_orient_refln.angle_theta', '_cell.length_a_su', '_atom_site_aniso.u_12_su', '_atom_type_scat.cromer_mann_a2', '_geom_contact.site_symmetry_1', '_atom_sites_cartn_transform.vec_3', '_atom_type.radius_bond', '_atom_sites_cartn_transform.mat_22', '_atom_site.cartn_y', '_atom_sites_cartn_transform.mat_21', '_atom_type_scat.dispersion_real_cu', '_atom_sites_fract_transform.mat_32', '_geom_contact.atom_site_label_1', '_geom_hbond.site_symmetry_a', '_atom_site_aniso.b_33_su', '_diffrn_refln.angle_chi', '_atom_sites_cartn_transform.mat_32', '_atom_sites_fract_transform.vec_1', '_cell.length_b', '_atom_site.cartn_z_su', '_atom_type_scat.cromer_mann_b3', '_atom_site_aniso.u_13', '_diffrn_refln.index_l', '_diffrn_reflns_transf_matrix.32', '_atom_site_aniso.b_12', '_atom_sites_fract_transform.vec_2', '_atom_type_scat.hi_ang_fox_c3', '_diffrn_orient_refln.angle_phi', '_geom_contact.site_symmetry_2', '_atom_type_scat.cromer_mann_a1', '_diffrn_reflns.limit_k_min', '_display_colour.green', '_refln.index_h', '_atom_type_scat.dispersion_real_mo', '_diffrn_reflns.limit_h_max', '_geom_hbond.atom_site_label_a', '_diffrn_standard_refln.index_l', '_diffrn_refln.angle_omega', '_exptl_crystal_face.diffr_phi', '_atom_sites_cartn_transform.mat_13', '_exptl_crystal_face.index_l', '_model_site.display_colour', '_atom_site_aniso.u_22_su', '_cell.length_c_su', '_diffrn_reflns.limit_k_max', '_space_group.name_schoenflies', '_atom_type_scat.cromer_mann_a4', '_atom_site.label_component_0', '_atom_site.label_component_5', '_atom_site_aniso.u_12', '_geom_bond.site_symmetry_2', '_display_colour.hue', '_diffrn_reflns_transf_matrix.33', '_atom_sites_fract_transform.mat_21'] 263s TEMPL_ATTR1.4.08 is a DDLm dictionary 263s Import mode All applied to following frames 263s [] 263s Loopable cats:[] 263s Expansion list:{} 263s Expansion cat/obj values: {} 263s Keys for categories{} 263s Added file:///tmp/autopkgtest.Sdh1QQ/build.422/src/dictionaries/templ_attr.cif to cached dictionaries 263s COM_VAL1.4.05 is a DDLm dictionary 263s Import mode All applied to following frames 263s [] 263s Loopable cats:[] 263s Expansion list:{} 263s Expansion cat/obj values: {} 263s Keys for categories{} 263s Added file:///tmp/autopkgtest.Sdh1QQ/build.422/src/dictionaries/templ_enum.cif to cached dictionaries 263s Loopable cats:['diffrn_standard_refln', 'diffrn_radiation_wavelength', 'geom_hbond', 'diffrn_orient_refln', 'atom_site_aniso', 'space_group_wyckoff', 'publ_author', 'diffrn_attenuator', 'refine_ls_class', 'publ_manuscript_incl_extra', 'atom_type', 'model_site', 'audit_link', 'reflns_class', 'display_colour', 'valence_ref', 'journal_index', 'reflns_shell', 'publ_body', 'geom_contact', 'citation_author', 'valence_param', 'diffrn_refln', 'atom_type_scat', 'publ_contact_author', 'space_group_symop', 'diffrn_scale_group', 'geom_angle', 'cell_measurement_refln', 'geom_bond', 'chemical_conn_atom', 'reflns_scale', 'chemical_conn_bond', 'geom_torsion', 'exptl_crystal_face', 'citation', 'refln', 'citation_editor', 'audit_contact_author', 'audit_author', 'atom_site', 'diffrn_reflns_class', 'space_group_generator'] 263s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 263s Expansion cat/obj values: {('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12']} 263s Keys for categories{'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'publ_author': [['_publ_author.name']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'refine_ls_class': [['_refine_ls_class.code']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'model_site': [['_model_site.label', '_model_site.symop']], 'audit_link': [['_audit_link.block_code']], 'reflns_class': [['_reflns_class.code']], 'display_colour': [['_display_colour.hue']], 'valence_ref': [['_valence_ref.id']], 'journal_index': [['_journal_index.id']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'publ_body': [['_publ_body.label']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'valence_param': [['_valence_param.id']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'publ_contact_author': [['_publ_contact_author.name']], 'space_group_symop': [['_space_group_symop.id']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'reflns_scale': [['_reflns_scale.group_code']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'citation': [['_citation.id']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'audit_contact_author': [['_audit_contact_author.name']], 'audit_author': [['_audit_author.name']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'space_group_generator': [['_space_group_generator.key']]} 263s Doing full dictionary initialisation 263s Target id: _diffrn_orient_matrix.ubij 263s Found explicit loop category alias: o for diffrn_orient_matrix 263s Target id: _space_group_symop.r 263s Target id: _refln.sin_theta_over_lambda 263s Found explicit loop category alias: r for refln 263s Target id: _cell.atomic_mass 263s Target id: _cell.metric_tensor 263s Found explicit loop category alias: c for cell 263s Target id: _geom_hbond.distance_da 263s Found explicit loop category alias: g for geom_hbond 263s Found category used as item tag: subscribing 263s Set sub_subject to atom_site 263s Found category used as item tag: subscribing 263s Set sub_subject to atom_site 263s Target id: _display_colour.rgb 263s Found explicit loop category alias: c for display_colour 263s Target id: _atom_site.cartn_xyz 263s Found explicit loop category alias: a for atom_site 263s Target id: _atom_site_aniso.matrix_u 263s Found explicit loop category alias: a for atom_site_aniso 263s Target id: _refln.form_factor_table 263s Found explicit loop category alias: r for refln 263s Target id: _exptl_crystal.density_diffrn 263s Target id: _refine_ls.f_calc_precision 263s Target id: _atom_type_scat.dispersion 263s Found explicit loop category alias: s for atom_type_scat 263s Target id: _refine_diff.density_rms 263s Target id: _refln.a_calc 263s Target id: _refln.f_meas 263s Target id: _model_site.adp_matrix_beta 263s Found explicit loop category alias: m for model_site 263s Set sub_subject to atom_site 263s Set sub_subject to space_group_symop 263s Target id: _refln.f_meas_su 263s Target id: _space_group_symop.seitz_matrix 263s Target id: _refine_ls.r_factor_all 263s Target id: _atom_type_scat.cromer_mann_coeffs 263s Found explicit loop category alias: t for atom_type_scat 263s Target id: _geom_contact.distance 263s Found explicit loop category alias: c for geom_contact 263s Found category used as item tag: subscribing 263s Set sub_subject to atom_site 263s Target id: _atom_sites_cartn_transform.mat_11 263s Target id: atom_type 263s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 263s typelist = list() 263s __pyallitems = {'_atom_site.Cartn_y_su', '_atom_site.disorder_assembly', '_atom_site_aniso.B_23_su', '_atom_site.fract_y', '_atom_site_aniso.B_22', '_atom_site.calc_flag', '_atom_site.label_component_6', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_12', '_atom_site.Cartn_x_su', '_atom_site.refinement_flags_occupancy', '_atom_site.Cartn_z', '_atom_site.Cartn_x', '_atom_site.Cartn_y', '_atom_site_aniso.U_13_su', '_atom_site.U_iso_or_equiv', '_atom_site.type_symbol', '_atom_site.calc_attached_atom', '_atom_site.label', '_atom_site.Wyckoff_symbol', '_atom_site.constraints', '_atom_site.chemical_conn_number', '_atom_site.occupancy_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_23', '_atom_site_aniso.U_23_su', '_atom_site_aniso.matrix_B', '_atom_site.fract_x', '_atom_site_aniso.ratio', '_atom_site.fract_xyz', '_atom_site.tensor_beta', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.B_12_su', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22', '_atom_site.description', '_atom_site.fract_y_su', '_atom_site.fract_z_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_11_su', '_atom_site.label_component_2', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_11_su', '_atom_site.restraints', '_atom_site_aniso.U_11', '_atom_site_aniso.U_12_su', '_atom_site.adp_type', '_atom_site_aniso.B_22_su', '_atom_site.occupancy', '_atom_site_aniso.B_13', '_atom_site.label_component_1', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_12', '_atom_site.label_component_4', '_atom_site.disorder_group', '_atom_site.refinement_flags', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_23', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.B_33_su', '_atom_site.fract_x_su', '_atom_site.site_symmetry_order', '_atom_site.B_iso_or_equiv', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_11', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_13', '_atom_site.label_component_3', '_atom_site_aniso.B_33', '_atom_site.fract_z', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_0', '_atom_site_aniso.U_22_su', '_atom_site.label_component_5', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Cartn_z_su', '_atom_site.attached_hydrogens'} 263s print('names in cat = %s' % repr(__pyallitems)) 263s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 263s print('names in cat -> %s' % repr(__pycitems)) 263s if len(__pycitems)==0: 263s __pydummy = ciffile['_atom_site.label'] 263s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 263s print('After category creation, names in cat ->' + repr(__pycitems)) 263s 263s __loop_range1 = range(len(ciffile[__pycitems[0]])) 263s for __pi1 in __loop_range1: 263s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 263s if type not in typelist: 263s typelist = drel_runtime.aug_append(typelist,type) 263s 263s 263s 263s for type in copy(typelist): 263s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 263s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 263s 263s 263s 263s Target id: _cell.volume 263s Found explicit loop category alias: c for cell 263s Target id: model_site 263s Found category used as item tag: subscribing 263s Set sub_subject to atom_type 263s Found category used as item tag: subscribing 263s Set sub_subject to atom_type 263s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 263s atomlist = list() 263s __pyallitems = {'_atom_site.Cartn_y_su', '_atom_site.disorder_assembly', '_atom_site_aniso.B_23_su', '_atom_site.fract_y', '_atom_site_aniso.B_22', '_atom_site.calc_flag', '_atom_site.label_component_6', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_12', '_atom_site.Cartn_x_su', '_atom_site.refinement_flags_occupancy', '_atom_site.Cartn_z', '_atom_site.Cartn_x', '_atom_site.Cartn_y', '_atom_site_aniso.U_13_su', '_atom_site.U_iso_or_equiv', '_atom_site.type_symbol', '_atom_site.calc_attached_atom', '_atom_site.label', '_atom_site.Wyckoff_symbol', '_atom_site.constraints', '_atom_site.chemical_conn_number', '_atom_site.occupancy_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_23', '_atom_site_aniso.U_23_su', '_atom_site_aniso.matrix_B', '_atom_site.fract_x', '_atom_site_aniso.ratio', '_atom_site.fract_xyz', '_atom_site.tensor_beta', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.B_12_su', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22', '_atom_site.description', '_atom_site.fract_y_su', '_atom_site.fract_z_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_11_su', '_atom_site.label_component_2', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_11_su', '_atom_site.restraints', '_atom_site_aniso.U_11', '_atom_site_aniso.U_12_su', '_atom_site.adp_type', '_atom_site_aniso.B_22_su', '_atom_site.occupancy', '_atom_site_aniso.B_13', '_atom_site.label_component_1', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_12', '_atom_site.label_component_4', '_atom_site.disorder_group', '_atom_site.refinement_flags', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_23', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.B_33_su', '_atom_site.fract_x_su', '_atom_site.site_symmetry_order', '_atom_site.B_iso_or_equiv', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_11', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_13', '_atom_site.label_component_3', '_atom_site_aniso.B_33', '_atom_site.fract_z', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_0', '_atom_site_aniso.U_22_su', '_atom_site.label_component_5', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Cartn_z_su', '_atom_site.attached_hydrogens'} 263s print('names in cat = %s' % repr(__pyallitems)) 263s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 263s print('names in cat -> %s' % repr(__pycitems)) 263s if len(__pycitems)==0: 263s __pydummy = ciffile['_atom_site.label'] 263s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 263s print('After category creation, names in cat ->' + repr(__pycitems)) 263s 263s __loop_range1 = range(len(ciffile[__pycitems[0]])) 263s for __pi1 in __loop_range1: 263s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 263s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 263s 263s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 263s 263s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 263s 263s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 263s 263s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 263s 263s 263s molelist = list() 263s dmin = ciffile['_geom.bond_distance_min'] 263s m = 0 263s n = 0 263s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 263s if m1!=0: 263s continue 263s 263s m = drel_runtime.aug_add(m,1) 263s 263s n = drel_runtime.aug_add(n,1) 263s 263s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 263s 263s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 263s 263s while True: 263s connect = "no" 263s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 263s if m2!=m: 263s continue 263s 263s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 263s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 263s __pyallitems = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 263s print('names in cat = %s' % repr(__pyallitems)) 263s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 263s print('names in cat -> %s' % repr(__pycitems)) 263s if len(__pycitems)==0: 263s __pydummy = ciffile['_space_group_symop.id'] 263s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 263s print('After category creation, names in cat ->' + repr(__pycitems)) 263s 263s __loop_range2 = range(len(ciffile[__pycitems[0]])) 263s for ns in __loop_range2: 263s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 263s bxyz,tran = Closest( axyz,a2,ciffile) 263s 263s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 263s 263s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 263s 263s if d>dmin and d %s' % repr(__pycitems)) 263s if len(__pycitems)==0: 263s __pydummy = ciffile['_model_site.label'] 263s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 263s print('After category creation, names in cat ->' + repr(__pycitems)) 263s 263s __loop_range1 = range(len(ciffile[__pycitems[0]])) 263s for __pi1 in __loop_range1: 263s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 263s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 263s 263s __pyallitems = {'_model_site.index', '_model_site.type_symbol', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.radius_contact', '_model_site.adp_matrix_beta'} 263s print('names in cat = %s' % repr(__pyallitems)) 263s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 263s print('names in cat -> %s' % repr(__pycitems)) 263s if len(__pycitems)==0: 263s __pydummy = ciffile['_model_site.label'] 263s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 263s print('After category creation, names in cat ->' + repr(__pycitems)) 263s 263s __loop_range2 = range(len(ciffile[__pycitems[0]])) 263s for __pi2 in __loop_range2: 263s if ciffile["_model_site.symop"][__pi2]!='1_555': 263s continue 263s 263s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 263s 263s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 263s 263s label = ciffile["_model_site.label"][__pi2] 263s 263s __pyallitems = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 263s print('names in cat = %s' % repr(__pyallitems)) 263s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 263s print('names in cat -> %s' % repr(__pycitems)) 263s if len(__pycitems)==0: 263s __pydummy = ciffile['_space_group_symop.id'] 263s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 263s print('After category creation, names in cat ->' + repr(__pycitems)) 263s 263s __loop_range3 = range(len(ciffile[__pycitems[0]])) 263s for ns in __loop_range3: 263s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) 263s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 263s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 263s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 263s tran = list( StarList([i,j,k])) 263s bxyz = drel_runtime.drel_add(axyz,tran) 263s 263s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 263s 263s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 263s 263s if dradc: 263s continue 263s 263s 263s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 263s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 263s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 263s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 263s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 263s 263s 263s 263s 263s 263s 263s 263s 263s 263s 263s 263s 263s Target id: _exptl_crystal.f_000 263s Target id: _geom_hbond.angle_dha 263s Found explicit loop category alias: a for geom_hbond 263s Found category used as item tag: subscribing 263s Set sub_subject to atom_site 263s Target id: _atom_sites_cartn_transform.mat_23 263s Target id: _atom_type.key 263s Target id: _refln.a_meas 263s Target id: _refln.f_calc 263s Target id: _cell.reciprocal_angle_alpha 263s Found explicit loop category alias: c for cell 263s Target id: _refine_diff.density_min 263s Target id: _refln.f_squared_meas 263s Target id: _cell.reciprocal_vector_c 263s Found explicit loop category alias: c for cell 263s Target id: _cell.vector_b 263s Target id: _cell.reciprocal_orthogonal_matrix 263s Target id: _atom_type_scat.dispersion_imag 263s Found explicit loop category alias: q for atom_type_scat 263s Target id: _refln.b_meas 263s Target id: _atom_site.type_symbol 263s Target id: _refln.f_squared_calc 263s Target id: _atom_site.fract_xyz 263s Found explicit loop category alias: a for atom_site 263s Target id: _cell.reciprocal_length_c 263s Target id: _atom_site.tensor_beta 263s Found explicit loop category alias: a for atom_site 263s Target id: _model_site.radius_contact 263s Found explicit loop category alias: m for model_site 263s Found category used as item tag: subscribing 263s Set sub_subject to atom_type 263s Target id: _space_group.crystal_system 263s Target id: _space_group_symop.t 263s Target id: _cell.orthogonal_matrix 263s Found explicit loop category alias: c for cell 263s Target id: _reflns.limit_min 263s Found explicit loop category alias: t for reflns 263s Target id: _cell.reciprocal_metric_tensor 263s Found explicit loop category alias: c for cell 263s Target id: _exptl_crystal_face.hkl 263s Found explicit loop category alias: f for exptl_crystal_face 263s Target id: _atom_sites_fract_transform.matrix 263s Found explicit loop category alias: a for atom_sites_fract_transform 263s Target id: _atom_sites_fract_transform.vector 263s Found explicit loop category alias: t for atom_sites_fract_transform 263s Target id: _cell.reciprocal_angle_beta 263s Found explicit loop category alias: c for cell 263s Target id: _refln.d_spacing 263s Target id: _space_group_symop.id 263s Target id: _refln.intensity_calc 263s Target id: _atom_sites_cartn_transform.mat_12 263s Target id: _refln.phase_calc 263s Target id: geom_angle 263s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 263s dmin = ciffile['_geom.bond_distance_min'] 263s __pyallitems = {'_model_site.index', '_model_site.type_symbol', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.radius_contact', '_model_site.adp_matrix_beta'} 263s print('names in cat = %s' % repr(__pyallitems)) 263s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 263s print('names in cat -> %s' % repr(__pycitems)) 263s if len(__pycitems)==0: 263s __pydummy = ciffile['_model_site.label'] 263s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 263s print('After category creation, names in cat ->' + repr(__pycitems)) 263s 263s __loop_range1 = range(len(ciffile[__pycitems[0]])) 263s for i in __loop_range1: 263s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 263s __pyallitems = {'_model_site.index', '_model_site.type_symbol', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.radius_contact', '_model_site.adp_matrix_beta'} 263s print('names in cat = %s' % repr(__pyallitems)) 263s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 263s print('names in cat -> %s' % repr(__pycitems)) 263s if len(__pycitems)==0: 263s __pydummy = ciffile['_model_site.label'] 263s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 263s print('After category creation, names in cat ->' + repr(__pycitems)) 263s 263s __loop_range2 = range(len(ciffile[__pycitems[0]])) 263s for j in __loop_range2: 263s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 263s continue 263s 263s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 263s 263s d1 = numpy.linalg.norm( v1) 263s 263s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 263s continue 263s 263s 263s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 263s 263s __pyallitems = {'_model_site.index', '_model_site.type_symbol', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.radius_contact', '_model_site.adp_matrix_beta'} 263s print('names in cat = %s' % repr(__pyallitems)) 263s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 263s print('names in cat -> %s' % repr(__pycitems)) 263s if len(__pycitems)==0: 263s __pydummy = ciffile['_model_site.label'] 263s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 263s print('After category creation, names in cat ->' + repr(__pycitems)) 263s 263s __loop_range3 = range(len(ciffile[__pycitems[0]])) 263s __loop_range3 = [a for a in __loop_range3 if a > j] 263s for k in __loop_range3: 263s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 263s continue 263s 263s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 263s 263s d2 = numpy.linalg.norm( v2) 263s 263s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 263s continue 263s 263s 263s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 263s 263s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 263s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 263s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 263s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 263s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 263s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 263s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 263s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 263s 263s 263s 263s 263s 263s 263s 263s 263s Target id: _diffrn_reflns_transf_matrix.tij 263s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 263s Target id: _atom_site_aniso.matrix_b 263s Found explicit loop category alias: a for atom_site_aniso 263s Target id: _atom_type_scat.hi_ang_fox_coeffs 263s Found explicit loop category alias: t for atom_type_scat 263s Target id: _atom_type.number_in_cell 263s Found explicit loop category alias: t for atom_type 263s Target id: _geom_hbond.distance_ha 263s Found explicit loop category alias: g for geom_hbond 263s Found category used as item tag: subscribing 263s Set sub_subject to atom_site 263s Found category used as item tag: subscribing 263s Set sub_subject to atom_site 263s Target id: geom_bond 263s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 263s dmin = ciffile['_geom.bond_distance_min'] 263s __pyallitems = {'_model_site.index', '_model_site.type_symbol', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.radius_contact', '_model_site.adp_matrix_beta'} 263s print('names in cat = %s' % repr(__pyallitems)) 263s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 263s print('names in cat -> %s' % repr(__pycitems)) 263s if len(__pycitems)==0: 263s __pydummy = ciffile['_model_site.label'] 263s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 263s print('After category creation, names in cat ->' + repr(__pycitems)) 263s 263s __loop_range1 = range(len(ciffile[__pycitems[0]])) 263s for i in __loop_range1: 263s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 263s __pyallitems = {'_model_site.index', '_model_site.type_symbol', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.radius_contact', '_model_site.adp_matrix_beta'} 263s print('names in cat = %s' % repr(__pyallitems)) 263s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 263s print('names in cat -> %s' % repr(__pycitems)) 263s if len(__pycitems)==0: 263s __pydummy = ciffile['_model_site.label'] 263s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 263s print('After category creation, names in cat ->' + repr(__pycitems)) 263s 263s __loop_range2 = range(len(ciffile[__pycitems[0]])) 263s for j in __loop_range2: 263s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 263s continue 263s 263s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 263s 263s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 263s continue 263s 263s 263s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 263s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 263s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 263s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 263s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 263s 263s 263s 263s 263s 263s 263s Target id: _model_site.cartn_xyz 263s Found explicit loop category alias: m for model_site 263s Target id: _exptl_crystal.colour 263s Target id: _space_group_symop.rt 263s Target id: _cell.reciprocal_angle_gamma 263s Found explicit loop category alias: c for cell 263s Target id: _atom_sites_cartn_transform.mat_22 263s Target id: _atom_sites_cartn_transform.mat_21 263s Target id: _space_group.multiplicity 263s Target id: _cell.reciprocal_vector_a 263s Found explicit loop category alias: c for cell 263s Target id: geom_torsion 263s Syntax error at position 1410, line 95820 token =, value = 263s Surrounding text: .atom_site_label_1 = m1.label 263s .atom_site_label_2 *= m2.label 263s .atom_site_label_3 = m3.label 263s 263s Syntax error in method for geom_torsion; leaving as is 263s ("", 'SyntaxError()') 263s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 263s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 263s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 263s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 263s ~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 263s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 263s tok = call_errorfunc(self.errorfunc, errtoken, self) 263s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 263s r = errorfunc(token) 263s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 263s raise SyntaxError 263s None 263s Target id: _atom_sites_cartn_transform.mat_32 263s Target id: _diffrn_standard_refln.hkl 263s Found explicit loop category alias: d for diffrn_standard_refln 263s Target id: _refln.b_calc 263s Target id: _cell_measurement_refln.hkl 263s Found explicit loop category alias: c for cell_measurement_refln 263s Target id: _atom_type.radius_contact 263s Target id: _cell.reciprocal_length_a 263s Target id: _model_site.adp_eigen_system 263s Target id: _atom_type_scat.dispersion_real 263s Found explicit loop category alias: q for atom_type_scat 263s Target id: _model_site.radius_bond 263s Found explicit loop category alias: m for model_site 263s Found category used as item tag: subscribing 263s Set sub_subject to atom_type 263s Target id: _model_site.fract_xyz 263s Found explicit loop category alias: m for model_site 263s Found category used as item tag: subscribing 263s Set sub_subject to atom_site 263s Target id: _diffrn_orient_refln.hkl 263s Found explicit loop category alias: a for diffrn_orient_refln 263s Target id: _geom_bond.distance 263s Found explicit loop category alias: b for geom_bond 263s Found category used as item tag: subscribing 263s Set sub_subject to atom_site 263s Target id: _atom_sites_cartn_transform.mat_13 263s Target id: _refine_diff.density_max 263s Target id: _reflns.limit_max 263s Found explicit loop category alias: t for reflns 263s Target id: _cell.convert_uij_to_betaij 263s Found explicit loop category alias: c for cell 263s Target id: _refln.f_squared_meas_su 263s Target id: _atom_site_aniso.type_symbol 263s Target id: _geom_angle.value 263s Found explicit loop category alias: a for geom_angle 263s Found category used as item tag: subscribing 263s Set sub_subject to atom_site 263s Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] 263s Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] 263s Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 263s Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] 263s Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] 263s Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"] 263s Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] 263s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 263s def SymKey (s,ciffile): 263s if s=='.': 263s n = 1 263s 263s else: 263s n = int( s[0]) 263s 263s SymKey = n 263s 263s 263s return SymKey 263s 263s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 263s def Closest (v,w,ciffile): 263s d = numpy.subtract(v,w) 263s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 263s 263s Closest = list( [drel_runtime.drel_add(v,t),t]) 263s 263s 263s return Closest 263s 263s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 263s def AtomType (s,ciffile): 263s m = len( s) 263s n = 1 263s 263s if m>1 and s[1] not in '0123456789': 263s n = 2 263s 263s 263s if m>2 and s[2] in '+-': 263s n = 3 263s 263s 263s if m>3 and s[3] in '+-': 263s n = 4 263s 263s 263s AtomType = s[0:n] 263s 263s 263s return AtomType 263s 263s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 263s def SeitzFromJones (j,ciffile): 263s joneschrs = "123456xyz/,+- " 263s s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') 263s 263s axis = 0 263s 263s sign = 1 263s 263s inum = 0 263s 263s for i in range(0,numpy.subtract(len( j),1)+1,1): 263s c = j[i] 263s if c not in joneschrs: 263s print( 'illegal char in symmetry xyz') 263s 263s 263s if c==' ': 263s continue 263s 263s 263s if c==',': 263s axis = drel_runtime.aug_add(axis,1) 263s inum = 0 263s 263s sign = 1 263s 263s 263s elif c=='+': 263s sign = drel_runtime.drel_dot(+1,1) 263s 263s elif c=='-': 263s sign = drel_runtime.drel_dot(-1,1) 263s 263s elif c=='x': 263s s[axis,0] = sign 263s 263s elif c=='y': 263s s[axis,1] = sign 263s 263s elif c=='z': 263s s[axis,2] = sign 263s 263s else: 263s if inum==0: 263s m = int( c) 263s 263s if inum==1 and c!='/': 263s print( 'illegal num in symmetry xyz') 263s 263s 263s if inum==2: 263s n = int( c) 263s if n==5: 263s print( 'illegal translation in symmetry xyz') 263s 263s 263s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 263s 263s sign = 1 263s 263s 263s 263s inum = drel_runtime.aug_add(inum,1) 263s 263s 263s 263s 263s 263s SeitzFromJones = s 263s 263s 263s return SeitzFromJones 264s 264s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 264s def Symop (n,t,ciffile): 264s d = drel_runtime.drel_add(t,5) 264s Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) 264s 264s 264s return Symop 264s 264s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 264s def SymLat (s,ciffile): 264s if s[0]==' ': 264s v = StarList([5,5,5]) 264s 264s else: 264s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 264s 264s SymLat = numpy.subtract(v,5) 264s 264s 264s return SymLat 264s 264s Set sub_subject to space_group_symop 264s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 264s def SymEquiv (c,x,ciffile): 264s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 264s SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) 264s 264s 264s return SymEquiv 264s 264s demo_dic0.1.1 is a DDLm dictionary 264s Import mode All applied to following frames 264s [] 264s Loopable cats:['array_element_size', 'diffrn_radiation_wavelength', 'diffrn_refln', 'diffrn_data_frame', 'array_structure_list_section', 'diffrn_scan_frame', 'detector_axis', 'array_data', 'array_structure_list', 'diffrn_measurement_axis', 'diffrn_scan', 'diffrn_scan_frame_monitor', 'array_intensities', 'array_structure_list_axis', 'scan_array_data', 'diffrn_scan_simple_frames', 'diffrn_detector', 'diffrn_detector_axis', 'diffrn_measurement', 'simple_array_axis', 'simple_data_axis', 'diffrn_scan_frame_axis', 'diffrn_detector_element', 'diffrn_detector_monolithic', 'array_structure', 'diffrn_detector_monolithic_element', 'diffrn_scan_axis', 'diffrn_scan_simple', 'full_frame', 'axis', 'diffrn_radiation', 'goniometer_axis'] 264s Expansion list:{} 264s Expansion cat/obj values: {} 264s Keys for categories{'array_element_size': [['_array_element_size.array_id', '_array_element_size.index']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_refln': [['_diffrn_refln.diffrn_id', '_diffrn_refln.id', '_diffrn_refln.frame_id']], 'diffrn_data_frame': [['_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.scan_id']], 'array_structure_list_section': [['_array_structure_list_section.id', '_array_structure_list_section.array_id', '_array_structure_list_section.index']], 'diffrn_scan_frame': [['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id']], 'detector_axis': [['_detector_axis.id']], 'array_data': [['_array_data.binary_id']], 'array_structure_list': [['_array_structure_list.array_id', '_array_structure_list.index']], 'diffrn_measurement_axis': [['_diffrn_measurement_axis.measurement_device', '_diffrn_measurement_axis.measurement_id', '_diffrn_measurement_axis.axis_id']], 'diffrn_scan': [['_diffrn_scan.id']], 'diffrn_scan_frame_monitor': [['_diffrn_scan_frame_monitor.id', '_diffrn_scan_frame_monitor.detector_id', '_diffrn_scan_frame_monitor.scan_id', '_diffrn_scan_frame_monitor.frame_id']], 'array_intensities': [['_array_intensities.binary_id']], 'array_structure_list_axis': [['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id']], 'scan_array_data': [['_scan_array_data.scan_id']], 'diffrn_scan_simple_frames': [['_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_id']], 'diffrn_detector': [['_diffrn_detector.diffrn_id', '_diffrn_detector.id']], 'diffrn_detector_axis': [['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id']], 'diffrn_measurement': [['_diffrn_measurement.device', '_diffrn_measurement.diffrn_id', '_diffrn_measurement.id']], 'simple_array_axis': [['_detector_axis.id']], 'simple_data_axis': [['_simple_data_axis.id']], 'diffrn_scan_frame_axis': [['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id']], 'diffrn_detector_element': [['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id']], 'diffrn_detector_monolithic': [['_diffrn_detector_monolithic.id']], 'array_structure': [['_array_structure.id']], 'diffrn_detector_monolithic_element': [['_diffrn_detector_monolithic_element.key']], 'diffrn_scan_axis': [['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id']], 'diffrn_scan_simple': [['_diffrn_scan_simple.scan_id']], 'full_frame': [['_full_frame.id']], 'axis': [['_axis.id', '_axis.equipment']], 'diffrn_radiation': [['_diffrn_radiation.diffrn_id']], 'goniometer_axis': [['_goniometer_axis.id']]} 264s Doing full dictionary initialisation 264s Target id: _simple_array_axis.vector_convention2 264s Found explicit loop category alias: saa for simple_array_axis 264s Target id: _diffrn_scan_simple.axis_id 264s Found explicit loop category alias: dss for diffrn_scan_simple 264s Target id: _full_frame.frame_id 264s Target id: _axis.vector_convention2 264s Target id: _diffrn_scan.number_of_scanned_axes 264s Found explicit loop category alias: ds for diffrn_scan 264s Target id: _axis.key 264s Target id: diffrn_scan_frame 264s WARNING: no assignment to __dreltarget in 'diffrn_scan_frame' (this is OK for category methods) 264s __dreltarget.update({'_diffrn_scan_frame.scan_id':__dreltarget.get('_diffrn_scan_frame.scan_id',[])+[__w0]}) 264s __dreltarget.update({'_diffrn_scan_frame.frame_id':__dreltarget.get('_diffrn_scan_frame.frame_id',[])+[__w1]}) 264s __dreltarget.update({'_diffrn_scan_frame.frame_number':__dreltarget.get('_diffrn_scan_frame.frame_number',[])+[__w2]}) 264s 264s 264s 264s Target id: _diffrn_scan_simple_frames.id 264s Found explicit loop category alias: dssf for diffrn_scan_simple_frames 264s Target id: _diffrn_scan.frame_id_start 264s Found explicit loop category alias: ds for diffrn_scan 264s Target id: array_data 264s WARNING: no assignment to __dreltarget in 'array_data' (this is OK for category methods) 264s __pyallitems = {'_diffrn_scan_simple_frames.frame_number', '_diffrn_scan_simple_frames.array_data', '_diffrn_scan_simple_frames.array_id', '_diffrn_scan_simple_frames.element_id', '_diffrn_scan_simple_frames.scan_id', '_diffrn_scan_simple_frames.axis_id', '_diffrn_scan_simple_frames.frame_id', '_diffrn_scan_simple_frames.binary_id', '_diffrn_scan_simple_frames.id'} 264s print('names in cat = %s' % repr(__pyallitems)) 264s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 264s print('names in cat -> %s' % repr(__pycitems)) 264s if len(__pycitems)==0: 264s __pydummy = ciffile['_diffrn_scan_simple_frames.id'] 264s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 264s print('After category creation, names in cat ->' + repr(__pycitems)) 264s 264s __loop_range2 = range(len(ciffile[__pycitems[0]])) 264s for __pi2 in __loop_range2: 264s __dreltarget.update({'_array_data.array_id':__dreltarget.get('_array_data.array_id',[])+[ciffile["_diffrn_scan_simple_frames.array_id"][__pi2]]}) 264s __dreltarget.update({'_array_data.binary_id':__dreltarget.get('_array_data.binary_id',[])+[ciffile["_diffrn_scan_simple_frames.binary_id"][__pi2]]}) 264s __dreltarget.update({'_array_data.as_integers':__dreltarget.get('_array_data.as_integers',[])+[ciffile["_diffrn_scan_simple_frames.array_data"][__pi2]]}) 264s 264s 264s 264s 264s Target id: _axis.vector 264s Target id: _diffrn_detector_monolithic_element.key 264s Target id: _diffrn_scan_axis.key 264s Target id: _diffrn_scan_frame.key 264s Target id: _diffrn_data_frame.detector_element_key 264s Target id: _diffrn_scan.number_of_detectors 264s Target id: _full_frame.id 264s Target id: _axis.vector[3] 264s Target id: _axis.vector[2] 264s Target id: _full_frame.scan_id 264s Target id: scan_array_data 264s WARNING: no assignment to __dreltarget in 'scan_array_data' (this is OK for category methods) 264s __pyallitems = {'_diffrn_scan_simple.scan_id', '_diffrn_scan_simple.axis_id'} 264s print('names in cat = %s' % repr(__pyallitems)) 264s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 264s print('names in cat -> %s' % repr(__pycitems)) 264s if len(__pycitems)==0: 264s __pydummy = ciffile['_'] 264s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 264s print('After category creation, names in cat ->' + repr(__pycitems)) 264s 264s __loop_range1 = range(len(ciffile[__pycitems[0]])) 264s for __pi1 in __loop_range1: 264s __dreltarget.update({'_scan_array_data.scan_id':__dreltarget.get('_scan_array_data.scan_id',[])+[ciffile["_diffrn_scan_simple.scan_id"][__pi1]]}) 264s 264s 264s 264s Target id: _axis.offset 264s Target id: diffrn_scan_simple_frames 264s WARNING: no assignment to __dreltarget in 'diffrn_scan_simple_frames' (this is OK for category methods) 264s __pyallitems = {'_scan_array_data.scan_id', '_scan_array_data.array_data'} 264s print('names in cat = %s' % repr(__pyallitems)) 264s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 264s print('names in cat -> %s' % repr(__pycitems)) 264s if len(__pycitems)==0: 264s __pydummy = ciffile['_scan_array_data.scan_id'] 264s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 264s print('After category creation, names in cat ->' + repr(__pycitems)) 264s 264s __loop_range1 = range(len(ciffile[__pycitems[0]])) 264s for __pi1 in __loop_range1: 264s for frame_no in range(1,len( ciffile["_scan_array_data.array_data"][__pi1])+1,1): 264s __dreltarget.update({'_diffrn_scan_simple_frames.frame_number':__dreltarget.get('_diffrn_scan_simple_frames.frame_number',[])+[frame_no]}) 264s __dreltarget.update({'_diffrn_scan_simple_frames.array_data':__dreltarget.get('_diffrn_scan_simple_frames.array_data',[])+[ciffile["_scan_array_data.array_data"][__pi1][numpy.subtract(frame_no,1)]]}) 264s __dreltarget.update({'_diffrn_scan_simple_frames.scan_id':__dreltarget.get('_diffrn_scan_simple_frames.scan_id',[])+[ciffile["_scan_array_data.scan_id"][__pi1]]}) 264s __dreltarget.update({'_diffrn_scan_simple_frames.frame_id':__dreltarget.get('_diffrn_scan_simple_frames.frame_id',[])+[drel_runtime.drel_add('Frame',str( frame_no))]}) 264s __dreltarget.update({'_diffrn_scan_simple_frames.array_id':__dreltarget.get('_diffrn_scan_simple_frames.array_id',[])+['Array1']}) 264s __dreltarget.update({'_diffrn_scan_simple_frames.binary_id':__dreltarget.get('_diffrn_scan_simple_frames.binary_id',[])+[str( frame_no)]}) 264s __dreltarget.update({'_diffrn_scan_simple_frames.id':__dreltarget.get('_diffrn_scan_simple_frames.id',[])+[StarList([ciffile["_scan_array_data.scan_id"][__pi1],drel_runtime.drel_add('Frame',str( frame_no))])]}) 264s 264s 264s 264s 264s Target id: _diffrn_detector.number_of_elements 264s Found explicit loop category alias: dd for diffrn_detector 264s Target id: _array_structure_list.id 264s Target id: simple_array_axis 264s WARNING: no assignment to __dreltarget in 'simple_array_axis' (this is OK for category methods) 264s seen_sets = list() 264s seen_axes = list() 264s coupled_sets = list() 264s __pyallitems = {'_array_structure_list_axis.variant', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.id', '_array_structure_list_axis.angle', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.displacement'} 264s print('names in cat = %s' % repr(__pyallitems)) 264s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 264s print('names in cat -> %s' % repr(__pycitems)) 264s if len(__pycitems)==0: 264s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 264s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 264s print('After category creation, names in cat ->' + repr(__pycitems)) 264s 264s __loop_range1 = range(len(ciffile[__pycitems[0]])) 264s for __pi1 in __loop_range1: 264s if ciffile["_array_structure_list_axis.axis_id"][__pi1] not in seen_axes: 264s seen_axes = drel_runtime.aug_append(seen_axes,ciffile["_array_structure_list_axis.axis_id"][__pi1]) 264s 264s if ciffile["_array_structure_list_axis.axis_set_id"][__pi1] not in seen_sets: 264s seen_sets = drel_runtime.aug_append(seen_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 264s 264s else: 264s coupled_sets = drel_runtime.aug_append(coupled_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 264s 264s 264s 264s coupled_axes = list() 264s __pyallitems = {'_array_structure_list_axis.variant', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.id', '_array_structure_list_axis.angle', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.displacement'} 264s print('names in cat = %s' % repr(__pyallitems)) 264s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 264s print('names in cat -> %s' % repr(__pycitems)) 264s if len(__pycitems)==0: 264s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 264s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 264s print('After category creation, names in cat ->' + repr(__pycitems)) 264s 264s __loop_range2 = range(len(ciffile[__pycitems[0]])) 264s for __pi2 in __loop_range2: 264s if ciffile["_array_structure_list_axis.axis_set_id"][__pi2] in coupled_sets: 264s coupled_axes = drel_runtime.aug_append(coupled_axes,ciffile["_array_structure_list_axis.axis_id"][__pi2]) 264s 264s 264s __pyallitems = {'_axis.depends_on', '_axis.equipment_component', '_axis.vector[3]', '_axis.vector_convention2', '_axis.vector', '_axis.offset[3]', '_axis.key', '_axis.vector[2]', '_axis.rotation', '_axis.offset_convention2', '_axis.offset[1]', '_axis.id', '_axis.type', '_axis.offset[2]', '_axis.vector[1]', '_axis.system', '_axis.rotation_axis', '_axis.offset', '_axis.equipment'} 264s print('names in cat = %s' % repr(__pyallitems)) 264s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 264s print('names in cat -> %s' % repr(__pycitems)) 264s if len(__pycitems)==0: 264s __pydummy = ciffile['_axis.id'] 264s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 264s print('After category creation, names in cat ->' + repr(__pycitems)) 264s 264s __loop_range2 = range(len(ciffile[__pycitems[0]])) 264s for __pi2 in __loop_range2: 264s if ciffile["_axis.id"][__pi2] in seen_axes and ciffile["_axis.id"][__pi2] not in coupled_axes: 264s __dreltarget.update({'_simple_array_axis.id':__dreltarget.get('_simple_array_axis.id',[])+[ciffile["_axis.id"][__pi2]]}) 264s __dreltarget.update({'_simple_array_axis.vector':__dreltarget.get('_simple_array_axis.vector',[])+[ciffile["_axis.vector"][__pi2]]}) 264s __dreltarget.update({'_simple_array_axis.offset':__dreltarget.get('_simple_array_axis.offset',[])+[ciffile["_axis.offset"][__pi2]]}) 264s __dreltarget.update({'_simple_array_axis.type':__dreltarget.get('_simple_array_axis.type',[])+[ciffile["_axis.type"][__pi2]]}) 264s 264s 264s 264s 264s Target id: simple_data_axis 264s Set sub_subject to diffrn_scan 264s Set sub_subject to full_frame 264s Set sub_subject to diffrn_scan_simple 264s WARNING: no assignment to __dreltarget in 'simple_data_axis' (this is OK for category methods) 264s __pyallitems = {'_scan_array_data.scan_id', '_scan_array_data.array_data'} 264s print('names in cat = %s' % repr(__pyallitems)) 264s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 264s print('names in cat -> %s' % repr(__pycitems)) 264s if len(__pycitems)==0: 264s __pydummy = ciffile['_scan_array_data.scan_id'] 264s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 264s print('After category creation, names in cat ->' + repr(__pycitems)) 264s 264s __loop_range1 = range(len(ciffile[__pycitems[0]])) 264s for __pi1 in __loop_range1: 264s scan_id = ciffile["_scan_array_data.scan_id"][__pi1] 264s one_frame_id = getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan'),'_diffrn_scan.frame_id_start') 264s 264s frame_key = StarList([scan_id,one_frame_id]) 264s 264s one_array = getattr(ciffile.GetKeyedSemanticPacket(frame_key,'full_frame'),'_full_frame.array_id') 264s 264s maxprec = 0 264s 264s __pyallitems = {'_array_structure_list.array_section_id', '_array_structure_list.axis_set_id', '_array_structure_list.index', '_array_structure_list.array_id', '_array_structure_list.direction', '_array_structure_list.precedence', '_array_structure_list.dimension', '_array_structure_list.id'} 264s print('names in cat = %s' % repr(__pyallitems)) 264s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 264s print('names in cat -> %s' % repr(__pycitems)) 264s if len(__pycitems)==0: 264s __pydummy = ciffile['_array_structure_list.array_id'] 264s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 264s print('After category creation, names in cat ->' + repr(__pycitems)) 264s 264s __loop_range2 = range(len(ciffile[__pycitems[0]])) 264s for __pi2 in __loop_range2: 264s if ciffile["_array_structure_list.array_id"][__pi2]==one_array: 264s setid = ciffile["_array_structure_list.axis_set_id"][__pi2] 264s precedence = ciffile["_array_structure_list.precedence"][__pi2] 264s 264s maxprec = max( StarList([maxprec,precedence])) 264s 264s __pyallitems = {'_array_structure_list_axis.variant', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.id', '_array_structure_list_axis.angle', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.displacement'} 264s print('names in cat = %s' % repr(__pyallitems)) 264s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 264s print('names in cat -> %s' % repr(__pycitems)) 264s if len(__pycitems)==0: 264s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 264s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 264s print('After category creation, names in cat ->' + repr(__pycitems)) 264s 264s __loop_range3 = range(len(ciffile[__pycitems[0]])) 264s for __pi3 in __loop_range3: 264s if ciffile["_array_structure_list_axis.axis_set_id"][__pi3]==setid: 264s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 264s __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[ciffile["_array_structure_list_axis.axis_id"][__pi3]]}) 264s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[precedence]}) 264s 264s 264s 264s 264s 264s 264s 264s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 264s __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan_simple'),'_diffrn_scan_simple.axis_id')]}) 264s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[drel_runtime.drel_add(maxprec,1)]}) 264s 264s 264s 264s 264s Target id: _scan_array_data.array_data 264s Found explicit loop category alias: sad for scan_array_data 264s Set sub_subject to diffrn_scan 264s Set sub_subject to diffrn_scan_frame 264s Set sub_subject to full_frame 264s Set sub_subject to array_data 264s Target id: _diffrn_data_frame.key 264s Found explicit loop category alias: ddf for diffrn_data_frame 264s Target id: _axis.vector[1] 264s Target id: _array_structure_list_axis.id 264s Target id: _diffrn_detector_element.key 264s Target id: _simple_array_axis.offset_convention2 264s Found explicit loop category alias: saa for simple_array_axis 264s Target id: _axis.offset_convention2 264s All recursive calls will set allow_defaults to False 264s Recursion watch: call stack: ['_diffrn_detector_monolithic.id'] 264s Aliases for _diffrn_detector_monolithic.id: [] 264s **Now constructing category diffrn_detector_monolithic using DDLm attributes** 264s Recursion watch: call stack: ['_diffrn_detector_monolithic.id', '_diffrn_detector.number_of_elements'] 264s Aliases for _diffrn_detector.number_of_elements: [] 264s Executing function for _diffrn_detector.number_of_elements: 264s _diffrn_detector.id: is_value False provide_value True value ['ADSCQ210-SN457'] 264s Function passed variables 'adscq210-sn457' 264s names in cat = {'_diffrn_detector_element.key', '_diffrn_detector_element.reference_center_units', '_diffrn_detector_element.detector_id', '_diffrn_detector_element.reference_center_slow', '_diffrn_detector_element.id', '_diffrn_detector_element.reference_center_fast'} 264s names in cat -> ['_diffrn_detector_element.detector_id', '_diffrn_detector_element.id'] 264s _diffrn_detector_element.detector_id: is_value False provide_value True value ['ADSCQ210-SN457'] 264s _diffrn_detector_element.detector_id: is_value False provide_value True value ['ADSCQ210-SN457'] 264s Adding _diffrn_detector.number_of_elements, found pre-existing names: ['_diffrn_detector.id', '_diffrn_detector.layer_thickness', '_diffrn_detector.type', '_diffrn_detector.diffrn_id', '_diffrn_detector.number_of_axes'] 264s _diffrn_detector.id: is_value False provide_value False value ['ADSCQ210-SN457'] 264s _diffrn_detector.number_of_elements: is_value True provide_value False value [1] 264s Turning [1] into string 264s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness', '_diffrn_detector.number_of_elements'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data']} 264s Set _diffrn_detector.number_of_elements to derived value [1] 264s _diffrn_detector.id: is_value False provide_value False value ['ADSCQ210-SN457'] 264s Source dataname set: {'gain_setting', 'layer_thickness', 'diffrn_id', 'id', 'make', 'number_of_axes', 'description', 'number_of_elements'} 264s Target dataname set: {'id'} 264s Projecting through following datanames from diffrn_detector to diffrn_detector_monolithicset() 264s Adding _diffrn_detector_monolithic.id, found pre-existing names: [] 264s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 264s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 264s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 264s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness', '_diffrn_detector.number_of_elements'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_diffrn_detector_monolithic.id']} 265s Fixing item order for ['_.diffrn_detector_monolithic.id'] 265s **Tried pullbacks, obtained for diffrn_detector_monolithic {'_diffrn_detector_monolithic.id': ['ADSCQ210-SN457']} 265s Set _diffrn_detector_monolithic.id to derived value ['ADSCQ210-SN457'] 265s CIF_CORE3.0.06 is a DDLm dictionary 265s Import mode All applied to following frames 265s ['_diffrn_refln.counts_bg_1', '_atom_site_aniso.u_33', '_geom_hbond.atom_site_label_d', '_diffrn_orient_matrix.ub_22', '_atom_site.label_component_6', '_diffrn_standard_refln.index_k', '_atom_site_aniso.b_13', '_atom_type.element_symbol', '_geom_contact.atom_site_label_2', '_diffrn_orient_refln.angle_omega', '_reflns.limit_h_min', '_reflns.limit_l_min', '_exptl_crystal_face.diffr_kappa', '_atom_type_scat.hi_ang_fox_c2', '_diffrn_orient_matrix.ub_31', '_atom_site.cartn_x_su', '_geom_torsion.site_symmetry_4', '_atom_site_aniso.u_33_su', '_atom_type_scat.cromer_mann_b2', '_diffrn_orient_refln.angle_kappa', '_diffrn_refln.counts_total', '_atom_site_aniso.b_23_su', '_cell_measurement_refln.index_k', '_diffrn_reflns_transf_matrix.12', '_diffrn_orient_refln.angle_chi', '_atom_site.cartn_y_su', '_cell.length_a', '_diffrn_refln.index_k', '_atom_site_aniso.u_23_su', '_diffrn_orient_matrix.ub_32', '_diffrn_refln.angle_psi', '_atom_site.label_component_4', '_cell_measurement_refln.index_h', '_atom_site_aniso.b_22', '_cell.angle_gamma_su', '_cell_measurement_refln.index_l', '_geom_torsion.atom_site_label_2', '_exptl_crystal_face.diffr_chi', '_geom_angle.site_symmetry_3', '_diffrn_refln.index_h', '_exptl_crystal_face.diffr_psi', '_geom_angle.site_symmetry_1', '_atom_sites_cartn_transform.vec_2', '_cell.angle_beta', '_atom_sites_fract_transform.mat_22', '_atom_site_aniso.b_11_su', '_atom_sites_fract_transform.mat_13', '_reflns.limit_k_min', '_diffrn_reflns_transf_matrix.13', '_geom_bond.atom_site_label_1', '_diffrn_refln.counts_bg_2', '_diffrn_reflns.limit_l_min', '_atom_site_aniso.u_11', '_atom_sites_cartn_transform.mat_11', '_diffrn_orient_matrix.ub_13', '_diffrn_reflns.limit_l_max', '_atom_sites_fract_transform.mat_11', '_display_colour.blue', '_refln.index_l', '_diffrn_orient_refln.angle_psi', '_atom_sites_fract_transform.mat_23', '_atom_type.atomic_mass', '_atom_sites_fract_transform.mat_31', '_geom_angle.atom_site_label_3', '_atom_site_aniso.b_33', '_atom_site_aniso.b_11', '_diffrn_reflns_transf_matrix.11', '_geom_bond.site_symmetry_1', '_atom_site.fract_y_su', '_geom_torsion.atom_site_label_4', '_reflns.limit_l_max', '_atom_site.fract_z_su', '_diffrn_refln.counts_peak', '_space_group.name_h-m_ref', '_atom_site.label_component_2', '_cell.angle_beta_su', '_atom_site_aniso.u_23', '_geom_torsion.site_symmetry_2', '_diffrn_orient_refln.index_l', '_atom_sites_cartn_transform.mat_33', '_geom_torsion.atom_site_label_3', '_atom_site.label_component_1', '_atom_sites_cartn_transform.mat_31', '_geom_angle.atom_site_label_1', '_diffrn_orient_refln.index_k', '_atom_sites_fract_transform.mat_33', '_atom_site_aniso.u_11_su', '_atom_sites_cartn_transform.mat_23', '_cell.length_b_su', '_exptl_crystal_appearance.hue', '_atom_site.label_component_3', '_geom_bond.atom_site_label_2', '_atom_site.fract_z', '_cell.angle_alpha_su', '_diffrn_orient_matrix.ub_11', '_atom_sites_fract_transform.vec_3', '_display_colour.red', '_diffrn_reflns_transf_matrix.31', '_atom_site.fract_y', '_atom_site_aniso.b_13_su', '_geom_torsion.site_symmetry_3', '_diffrn_reflns.limit_h_min', '_diffrn_standard_refln.index_h', '_cell.angle_gamma', '_atom_site_aniso.u_13_su', '_atom_type_scat.hi_ang_fox_c1', '_diffrn_reflns_transf_matrix.22', '_atom_site.label', '_atom_type.electron_count', '_atom_type_scat.cromer_mann_c', '_diffrn_orient_refln.index_h', '_model_site.symop', '_atom_site_aniso.u_22', '_geom_angle.site_symmetry_2', '_atom_site.fract_x', '_atom_type.atomic_number', '_diffrn_orient_matrix.ub_23', '_atom_site.cartn_z', '_atom_sites_fract_transform.mat_12', '_diffrn_orient_matrix.ub_12', '_atom_type_scat.cromer_mann_b1', '_geom_hbond.site_symmetry_h', '_atom_type.display_colour', '_atom_site_aniso.b_12_su', '_diffrn_refln.angle_phi', '_diffrn_refln.angle_theta', '_reflns.limit_h_max', '_geom_torsion.atom_site_label_1', '_atom_type_scat.hi_ang_fox_c0', '_diffrn_source.target', '_geom_torsion.site_symmetry_1', '_geom_hbond.atom_site_label_h', '_diffrn_reflns_transf_matrix.23', '_atom_type_scat.dispersion_imag_mo', '_diffrn_orient_matrix.ub_33', '_atom_site_aniso.b_23', '_exptl_crystal_face.index_h', '_refln.index_k', '_diffrn_refln.counts_net', '_diffrn_orient_matrix.ub_21', '_atom_site.cartn_x', '_atom_sites_cartn_transform.vec_1', '_cell.angle_alpha', '_atom_type_scat.cromer_mann_b4', '_atom_site.fract_x_su', '_geom_hbond.site_symmetry_d', '_atom_sites_cartn_transform.mat_12', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.cromer_mann_a3', '_cell.length_c', '_reflns.limit_k_max', '_exptl_crystal_face.index_k', '_diffrn_reflns_transf_matrix.21', '_diffrn_refln.angle_kappa', '_atom_site_aniso.b_22_su', '_diffrn_orient_refln.angle_theta', '_cell.length_a_su', '_atom_site_aniso.u_12_su', '_atom_type_scat.cromer_mann_a2', '_geom_contact.site_symmetry_1', '_atom_sites_cartn_transform.vec_3', '_atom_type.radius_bond', '_atom_sites_cartn_transform.mat_22', '_atom_site.cartn_y', '_atom_sites_cartn_transform.mat_21', '_atom_type_scat.dispersion_real_cu', '_atom_sites_fract_transform.mat_32', '_geom_contact.atom_site_label_1', '_geom_hbond.site_symmetry_a', '_atom_site_aniso.b_33_su', '_diffrn_refln.angle_chi', '_atom_sites_cartn_transform.mat_32', '_atom_sites_fract_transform.vec_1', '_cell.length_b', '_atom_site.cartn_z_su', '_atom_type_scat.cromer_mann_b3', '_atom_site_aniso.u_13', '_diffrn_refln.index_l', '_diffrn_reflns_transf_matrix.32', '_atom_site_aniso.b_12', '_atom_sites_fract_transform.vec_2', '_atom_type_scat.hi_ang_fox_c3', '_diffrn_orient_refln.angle_phi', '_geom_contact.site_symmetry_2', '_atom_type_scat.cromer_mann_a1', '_diffrn_reflns.limit_k_min', '_display_colour.green', '_refln.index_h', '_atom_type_scat.dispersion_real_mo', '_diffrn_reflns.limit_h_max', '_geom_hbond.atom_site_label_a', '_diffrn_standard_refln.index_l', '_diffrn_refln.angle_omega', '_exptl_crystal_face.diffr_phi', '_atom_sites_cartn_transform.mat_13', '_exptl_crystal_face.index_l', '_model_site.display_colour', '_atom_site_aniso.u_22_su', '_cell.length_c_su', '_diffrn_reflns.limit_k_max', '_space_group.name_schoenflies', '_atom_type_scat.cromer_mann_a4', '_atom_site.label_component_0', '_atom_site.label_component_5', '_atom_site_aniso.u_12', '_geom_bond.site_symmetry_2', '_display_colour.hue', '_diffrn_reflns_transf_matrix.33', '_atom_sites_fract_transform.mat_21'] 265s TEMPL_ATTR1.4.08 is a DDLm dictionary 265s Import mode All applied to following frames 265s [] 265s Loopable cats:[] 265s Expansion list:{} 265s Expansion cat/obj values: {} 265s Keys for categories{} 265s Added file:///tmp/autopkgtest.Sdh1QQ/build.422/src/dictionaries/templ_attr.cif to cached dictionaries 265s COM_VAL1.4.05 is a DDLm dictionary 265s Import mode All applied to following frames 265s [] 265s Loopable cats:[] 265s Expansion list:{} 265s Expansion cat/obj values: {} 265s Keys for categories{} 265s Added file:///tmp/autopkgtest.Sdh1QQ/build.422/src/dictionaries/templ_enum.cif to cached dictionaries 265s Loopable cats:['diffrn_standard_refln', 'diffrn_radiation_wavelength', 'geom_hbond', 'diffrn_orient_refln', 'atom_site_aniso', 'space_group_wyckoff', 'publ_author', 'diffrn_attenuator', 'refine_ls_class', 'publ_manuscript_incl_extra', 'atom_type', 'model_site', 'audit_link', 'reflns_class', 'display_colour', 'valence_ref', 'journal_index', 'reflns_shell', 'publ_body', 'geom_contact', 'citation_author', 'valence_param', 'diffrn_refln', 'atom_type_scat', 'publ_contact_author', 'space_group_symop', 'diffrn_scale_group', 'geom_angle', 'cell_measurement_refln', 'geom_bond', 'chemical_conn_atom', 'reflns_scale', 'chemical_conn_bond', 'geom_torsion', 'exptl_crystal_face', 'citation', 'refln', 'citation_editor', 'audit_contact_author', 'audit_author', 'atom_site', 'diffrn_reflns_class', 'space_group_generator'] 265s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 265s Expansion cat/obj values: {('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12']} 265s Keys for categories{'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'publ_author': [['_publ_author.name']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'refine_ls_class': [['_refine_ls_class.code']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'model_site': [['_model_site.label', '_model_site.symop']], 'audit_link': [['_audit_link.block_code']], 'reflns_class': [['_reflns_class.code']], 'display_colour': [['_display_colour.hue']], 'valence_ref': [['_valence_ref.id']], 'journal_index': [['_journal_index.id']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'publ_body': [['_publ_body.label']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'valence_param': [['_valence_param.id']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'publ_contact_author': [['_publ_contact_author.name']], 'space_group_symop': [['_space_group_symop.id']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'reflns_scale': [['_reflns_scale.group_code']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'citation': [['_citation.id']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'audit_contact_author': [['_audit_contact_author.name']], 'audit_author': [['_audit_author.name']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'space_group_generator': [['_space_group_generator.key']]} 265s Doing full dictionary initialisation 265s Target id: _diffrn_orient_matrix.ubij 265s Found explicit loop category alias: o for diffrn_orient_matrix 265s Target id: _space_group_symop.r 265s Target id: _refln.sin_theta_over_lambda 265s Found explicit loop category alias: r for refln 265s Target id: _cell.atomic_mass 265s Target id: _cell.metric_tensor 265s Found explicit loop category alias: c for cell 265s Target id: _geom_hbond.distance_da 265s Found explicit loop category alias: g for geom_hbond 265s Found category used as item tag: subscribing 265s Set sub_subject to atom_site 265s Found category used as item tag: subscribing 265s Set sub_subject to atom_site 265s Target id: _display_colour.rgb 265s Found explicit loop category alias: c for display_colour 265s Target id: _atom_site.cartn_xyz 265s Found explicit loop category alias: a for atom_site 265s Target id: _atom_site_aniso.matrix_u 265s Found explicit loop category alias: a for atom_site_aniso 265s Target id: _refln.form_factor_table 265s Found explicit loop category alias: r for refln 265s Target id: _exptl_crystal.density_diffrn 265s Target id: _refine_ls.f_calc_precision 265s Target id: _atom_type_scat.dispersion 265s Found explicit loop category alias: s for atom_type_scat 265s Target id: _refine_diff.density_rms 265s Target id: _refln.a_calc 265s Target id: _refln.f_meas 265s Target id: _model_site.adp_matrix_beta 265s Found explicit loop category alias: m for model_site 265s Set sub_subject to atom_site 265s Set sub_subject to space_group_symop 265s Target id: _refln.f_meas_su 265s Target id: _space_group_symop.seitz_matrix 265s Target id: _refine_ls.r_factor_all 265s Target id: _atom_type_scat.cromer_mann_coeffs 265s Found explicit loop category alias: t for atom_type_scat 265s Target id: _geom_contact.distance 265s Found explicit loop category alias: c for geom_contact 265s Found category used as item tag: subscribing 265s Set sub_subject to atom_site 265s Target id: _atom_sites_cartn_transform.mat_11 265s Target id: atom_type 265s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 265s typelist = list() 265s __pyallitems = {'_atom_site.Cartn_y_su', '_atom_site.disorder_assembly', '_atom_site_aniso.B_23_su', '_atom_site.fract_y', '_atom_site_aniso.B_22', '_atom_site.calc_flag', '_atom_site.label_component_6', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_12', '_atom_site.Cartn_x_su', '_atom_site.refinement_flags_occupancy', '_atom_site.Cartn_z', '_atom_site.Cartn_x', '_atom_site.Cartn_y', '_atom_site_aniso.U_13_su', '_atom_site.U_iso_or_equiv', '_atom_site.type_symbol', '_atom_site.calc_attached_atom', '_atom_site.label', '_atom_site.Wyckoff_symbol', '_atom_site.constraints', '_atom_site.chemical_conn_number', '_atom_site.occupancy_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_23', '_atom_site_aniso.U_23_su', '_atom_site_aniso.matrix_B', '_atom_site.fract_x', '_atom_site_aniso.ratio', '_atom_site.fract_xyz', '_atom_site.tensor_beta', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.B_12_su', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22', '_atom_site.description', '_atom_site.fract_y_su', '_atom_site.fract_z_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_11_su', '_atom_site.label_component_2', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_11_su', '_atom_site.restraints', '_atom_site_aniso.U_11', '_atom_site_aniso.U_12_su', '_atom_site.adp_type', '_atom_site_aniso.B_22_su', '_atom_site.occupancy', '_atom_site_aniso.B_13', '_atom_site.label_component_1', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_12', '_atom_site.label_component_4', '_atom_site.disorder_group', '_atom_site.refinement_flags', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_23', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.B_33_su', '_atom_site.fract_x_su', '_atom_site.site_symmetry_order', '_atom_site.B_iso_or_equiv', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_11', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_13', '_atom_site.label_component_3', '_atom_site_aniso.B_33', '_atom_site.fract_z', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_0', '_atom_site_aniso.U_22_su', '_atom_site.label_component_5', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Cartn_z_su', '_atom_site.attached_hydrogens'} 265s print('names in cat = %s' % repr(__pyallitems)) 265s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 265s print('names in cat -> %s' % repr(__pycitems)) 265s if len(__pycitems)==0: 265s __pydummy = ciffile['_atom_site.label'] 265s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 265s print('After category creation, names in cat ->' + repr(__pycitems)) 265s 265s __loop_range1 = range(len(ciffile[__pycitems[0]])) 265s for __pi1 in __loop_range1: 265s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 265s if type not in typelist: 265s typelist = drel_runtime.aug_append(typelist,type) 265s 265s 265s 265s for type in copy(typelist): 265s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 265s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 265s 265s 265s 265s Target id: _cell.volume 265s Found explicit loop category alias: c for cell 265s Target id: model_site 265s Found category used as item tag: subscribing 265s Set sub_subject to atom_type 265s Found category used as item tag: subscribing 265s Set sub_subject to atom_type 265s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 265s atomlist = list() 265s __pyallitems = {'_atom_site.Cartn_y_su', '_atom_site.disorder_assembly', '_atom_site_aniso.B_23_su', '_atom_site.fract_y', '_atom_site_aniso.B_22', '_atom_site.calc_flag', '_atom_site.label_component_6', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_12', '_atom_site.Cartn_x_su', '_atom_site.refinement_flags_occupancy', '_atom_site.Cartn_z', '_atom_site.Cartn_x', '_atom_site.Cartn_y', '_atom_site_aniso.U_13_su', '_atom_site.U_iso_or_equiv', '_atom_site.type_symbol', '_atom_site.calc_attached_atom', '_atom_site.label', '_atom_site.Wyckoff_symbol', '_atom_site.constraints', '_atom_site.chemical_conn_number', '_atom_site.occupancy_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_23', '_atom_site_aniso.U_23_su', '_atom_site_aniso.matrix_B', '_atom_site.fract_x', '_atom_site_aniso.ratio', '_atom_site.fract_xyz', '_atom_site.tensor_beta', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.B_12_su', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22', '_atom_site.description', '_atom_site.fract_y_su', '_atom_site.fract_z_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_11_su', '_atom_site.label_component_2', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_11_su', '_atom_site.restraints', '_atom_site_aniso.U_11', '_atom_site_aniso.U_12_su', '_atom_site.adp_type', '_atom_site_aniso.B_22_su', '_atom_site.occupancy', '_atom_site_aniso.B_13', '_atom_site.label_component_1', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_12', '_atom_site.label_component_4', '_atom_site.disorder_group', '_atom_site.refinement_flags', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_23', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.B_33_su', '_atom_site.fract_x_su', '_atom_site.site_symmetry_order', '_atom_site.B_iso_or_equiv', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_11', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_13', '_atom_site.label_component_3', '_atom_site_aniso.B_33', '_atom_site.fract_z', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_0', '_atom_site_aniso.U_22_su', '_atom_site.label_component_5', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Cartn_z_su', '_atom_site.attached_hydrogens'} 265s print('names in cat = %s' % repr(__pyallitems)) 265s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 265s print('names in cat -> %s' % repr(__pycitems)) 265s if len(__pycitems)==0: 265s __pydummy = ciffile['_atom_site.label'] 265s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 265s print('After category creation, names in cat ->' + repr(__pycitems)) 265s 265s __loop_range1 = range(len(ciffile[__pycitems[0]])) 265s for __pi1 in __loop_range1: 265s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 265s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 265s 265s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 265s 265s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 265s 265s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 265s 265s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 265s 265s 265s molelist = list() 265s dmin = ciffile['_geom.bond_distance_min'] 265s m = 0 265s n = 0 265s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 265s if m1!=0: 265s continue 265s 265s m = drel_runtime.aug_add(m,1) 265s 265s n = drel_runtime.aug_add(n,1) 265s 265s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 265s 265s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 265s 265s while True: 265s connect = "no" 265s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 265s if m2!=m: 265s continue 265s 265s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 265s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 265s __pyallitems = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 265s print('names in cat = %s' % repr(__pyallitems)) 265s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 265s print('names in cat -> %s' % repr(__pycitems)) 265s if len(__pycitems)==0: 265s __pydummy = ciffile['_space_group_symop.id'] 265s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 265s print('After category creation, names in cat ->' + repr(__pycitems)) 265s 265s __loop_range2 = range(len(ciffile[__pycitems[0]])) 265s for ns in __loop_range2: 265s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 265s bxyz,tran = Closest( axyz,a2,ciffile) 265s 265s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 265s 265s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 265s 265s if d>dmin and d %s' % repr(__pycitems)) 266s if len(__pycitems)==0: 266s __pydummy = ciffile['_model_site.label'] 266s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 266s print('After category creation, names in cat ->' + repr(__pycitems)) 266s 266s __loop_range1 = range(len(ciffile[__pycitems[0]])) 266s for __pi1 in __loop_range1: 266s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 266s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 266s 266s __pyallitems = {'_model_site.index', '_model_site.type_symbol', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.radius_contact', '_model_site.adp_matrix_beta'} 266s print('names in cat = %s' % repr(__pyallitems)) 266s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 266s print('names in cat -> %s' % repr(__pycitems)) 266s if len(__pycitems)==0: 266s __pydummy = ciffile['_model_site.label'] 266s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 266s print('After category creation, names in cat ->' + repr(__pycitems)) 266s 266s __loop_range2 = range(len(ciffile[__pycitems[0]])) 266s for __pi2 in __loop_range2: 266s if ciffile["_model_site.symop"][__pi2]!='1_555': 266s continue 266s 266s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 266s 266s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 266s 266s label = ciffile["_model_site.label"][__pi2] 266s 266s __pyallitems = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 266s print('names in cat = %s' % repr(__pyallitems)) 266s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 266s print('names in cat -> %s' % repr(__pycitems)) 266s if len(__pycitems)==0: 266s __pydummy = ciffile['_space_group_symop.id'] 266s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 266s print('After category creation, names in cat ->' + repr(__pycitems)) 266s 266s __loop_range3 = range(len(ciffile[__pycitems[0]])) 266s for ns in __loop_range3: 266s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) 266s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 266s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 266s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 266s tran = list( StarList([i,j,k])) 266s bxyz = drel_runtime.drel_add(axyz,tran) 266s 266s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 266s 266s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 266s 266s if dradc: 266s continue 266s 266s 266s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 266s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 266s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 266s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 266s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 266s 266s 266s 266s 266s 266s 266s 266s 266s 266s 266s 266s 266s Target id: _exptl_crystal.f_000 266s Target id: _geom_hbond.angle_dha 266s Found explicit loop category alias: a for geom_hbond 266s Found category used as item tag: subscribing 266s Set sub_subject to atom_site 266s Target id: _atom_sites_cartn_transform.mat_23 266s Target id: _atom_type.key 266s Target id: _refln.a_meas 266s Target id: _refln.f_calc 266s Target id: _cell.reciprocal_angle_alpha 266s Found explicit loop category alias: c for cell 266s Target id: _refine_diff.density_min 266s Target id: _refln.f_squared_meas 266s Target id: _cell.reciprocal_vector_c 266s Found explicit loop category alias: c for cell 266s Target id: _cell.vector_b 266s Target id: _cell.reciprocal_orthogonal_matrix 266s Target id: _atom_type_scat.dispersion_imag 266s Found explicit loop category alias: q for atom_type_scat 266s Target id: _refln.b_meas 266s Target id: _atom_site.type_symbol 266s Target id: _refln.f_squared_calc 266s Target id: _atom_site.fract_xyz 266s Found explicit loop category alias: a for atom_site 266s Target id: _cell.reciprocal_length_c 266s Target id: _atom_site.tensor_beta 266s Found explicit loop category alias: a for atom_site 266s Target id: _model_site.radius_contact 266s Found explicit loop category alias: m for model_site 266s Found category used as item tag: subscribing 266s Set sub_subject to atom_type 266s Target id: _space_group.crystal_system 266s Target id: _space_group_symop.t 266s Target id: _cell.orthogonal_matrix 266s Found explicit loop category alias: c for cell 266s Target id: _reflns.limit_min 266s Found explicit loop category alias: t for reflns 266s Target id: _cell.reciprocal_metric_tensor 266s Found explicit loop category alias: c for cell 266s Target id: _exptl_crystal_face.hkl 266s Found explicit loop category alias: f for exptl_crystal_face 266s Target id: _atom_sites_fract_transform.matrix 266s Found explicit loop category alias: a for atom_sites_fract_transform 266s Target id: _atom_sites_fract_transform.vector 266s Found explicit loop category alias: t for atom_sites_fract_transform 266s Target id: _cell.reciprocal_angle_beta 266s Found explicit loop category alias: c for cell 266s Target id: _refln.d_spacing 266s Target id: _space_group_symop.id 266s Target id: _refln.intensity_calc 266s Target id: _atom_sites_cartn_transform.mat_12 266s Target id: _refln.phase_calc 266s Target id: geom_angle 266s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 266s dmin = ciffile['_geom.bond_distance_min'] 266s __pyallitems = {'_model_site.index', '_model_site.type_symbol', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.radius_contact', '_model_site.adp_matrix_beta'} 266s print('names in cat = %s' % repr(__pyallitems)) 266s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 266s print('names in cat -> %s' % repr(__pycitems)) 266s if len(__pycitems)==0: 266s __pydummy = ciffile['_model_site.label'] 266s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 266s print('After category creation, names in cat ->' + repr(__pycitems)) 266s 266s __loop_range1 = range(len(ciffile[__pycitems[0]])) 266s for i in __loop_range1: 266s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 266s __pyallitems = {'_model_site.index', '_model_site.type_symbol', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.radius_contact', '_model_site.adp_matrix_beta'} 266s print('names in cat = %s' % repr(__pyallitems)) 266s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 266s print('names in cat -> %s' % repr(__pycitems)) 266s if len(__pycitems)==0: 266s __pydummy = ciffile['_model_site.label'] 266s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 266s print('After category creation, names in cat ->' + repr(__pycitems)) 266s 266s __loop_range2 = range(len(ciffile[__pycitems[0]])) 266s for j in __loop_range2: 266s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 266s continue 266s 266s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 266s 266s d1 = numpy.linalg.norm( v1) 266s 266s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 266s continue 266s 266s 266s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 266s 266s __pyallitems = {'_model_site.index', '_model_site.type_symbol', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.radius_contact', '_model_site.adp_matrix_beta'} 266s print('names in cat = %s' % repr(__pyallitems)) 266s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 266s print('names in cat -> %s' % repr(__pycitems)) 266s if len(__pycitems)==0: 266s __pydummy = ciffile['_model_site.label'] 266s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 266s print('After category creation, names in cat ->' + repr(__pycitems)) 266s 266s __loop_range3 = range(len(ciffile[__pycitems[0]])) 266s __loop_range3 = [a for a in __loop_range3 if a > j] 266s for k in __loop_range3: 266s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 266s continue 266s 266s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 266s 266s d2 = numpy.linalg.norm( v2) 266s 266s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 266s continue 266s 266s 266s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 266s 266s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 266s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 266s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 266s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 266s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 266s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 266s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 266s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 266s 266s 266s 266s 266s 266s 266s 266s 266s Target id: _diffrn_reflns_transf_matrix.tij 266s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 266s Target id: _atom_site_aniso.matrix_b 266s Found explicit loop category alias: a for atom_site_aniso 266s Target id: _atom_type_scat.hi_ang_fox_coeffs 266s Found explicit loop category alias: t for atom_type_scat 266s Target id: _atom_type.number_in_cell 266s Found explicit loop category alias: t for atom_type 266s Target id: _geom_hbond.distance_ha 266s Found explicit loop category alias: g for geom_hbond 266s Found category used as item tag: subscribing 266s Set sub_subject to atom_site 266s Found category used as item tag: subscribing 266s Set sub_subject to atom_site 266s Target id: geom_bond 266s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 266s dmin = ciffile['_geom.bond_distance_min'] 266s __pyallitems = {'_model_site.index', '_model_site.type_symbol', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.radius_contact', '_model_site.adp_matrix_beta'} 266s print('names in cat = %s' % repr(__pyallitems)) 266s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 266s print('names in cat -> %s' % repr(__pycitems)) 266s if len(__pycitems)==0: 266s __pydummy = ciffile['_model_site.label'] 266s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 266s print('After category creation, names in cat ->' + repr(__pycitems)) 266s 266s __loop_range1 = range(len(ciffile[__pycitems[0]])) 266s for i in __loop_range1: 266s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 266s __pyallitems = {'_model_site.index', '_model_site.type_symbol', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.radius_contact', '_model_site.adp_matrix_beta'} 266s print('names in cat = %s' % repr(__pyallitems)) 266s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 266s print('names in cat -> %s' % repr(__pycitems)) 266s if len(__pycitems)==0: 266s __pydummy = ciffile['_model_site.label'] 266s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 266s print('After category creation, names in cat ->' + repr(__pycitems)) 266s 266s __loop_range2 = range(len(ciffile[__pycitems[0]])) 266s for j in __loop_range2: 266s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 266s continue 266s 266s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 266s 266s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 266s continue 266s 266s 266s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 266s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 266s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 266s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 266s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 266s 266s 266s 266s 266s 266s 266s Target id: _model_site.cartn_xyz 266s Found explicit loop category alias: m for model_site 266s Target id: _exptl_crystal.colour 266s Target id: _space_group_symop.rt 266s Target id: _cell.reciprocal_angle_gamma 266s Found explicit loop category alias: c for cell 266s Target id: _atom_sites_cartn_transform.mat_22 266s Target id: _atom_sites_cartn_transform.mat_21 266s Target id: _space_group.multiplicity 266s Target id: _cell.reciprocal_vector_a 266s Found explicit loop category alias: c for cell 266s Target id: geom_torsion 266s Syntax error at position 1410, line 102541 token =, value = 266s Surrounding text: .atom_site_label_1 = m1.label 266s .atom_site_label_2 *= m2.label 266s .atom_site_label_3 = m3.label 266s 266s Syntax error in method for geom_torsion; leaving as is 266s ("", 'SyntaxError()') 266s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 266s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 266s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 266s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 266s ~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 266s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 266s tok = call_errorfunc(self.errorfunc, errtoken, self) 266s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 266s r = errorfunc(token) 266s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 266s raise SyntaxError 266s None 266s Target id: _atom_sites_cartn_transform.mat_32 266s Target id: _diffrn_standard_refln.hkl 266s Found explicit loop category alias: d for diffrn_standard_refln 266s Target id: _refln.b_calc 266s Target id: _cell_measurement_refln.hkl 266s Found explicit loop category alias: c for cell_measurement_refln 266s Target id: _atom_type.radius_contact 266s Target id: _cell.reciprocal_length_a 266s Target id: _model_site.adp_eigen_system 266s Target id: _atom_type_scat.dispersion_real 266s Found explicit loop category alias: q for atom_type_scat 266s Target id: _model_site.radius_bond 266s Found explicit loop category alias: m for model_site 266s Found category used as item tag: subscribing 266s Set sub_subject to atom_type 266s Target id: _model_site.fract_xyz 266s Found explicit loop category alias: m for model_site 266s Found category used as item tag: subscribing 266s Set sub_subject to atom_site 266s Target id: _diffrn_orient_refln.hkl 266s Found explicit loop category alias: a for diffrn_orient_refln 266s Target id: _geom_bond.distance 266s Found explicit loop category alias: b for geom_bond 266s Found category used as item tag: subscribing 266s Set sub_subject to atom_site 266s Target id: _atom_sites_cartn_transform.mat_13 266s Target id: _refine_diff.density_max 266s Target id: _reflns.limit_max 266s Found explicit loop category alias: t for reflns 266s Target id: _cell.convert_uij_to_betaij 266s Found explicit loop category alias: c for cell 266s Target id: _refln.f_squared_meas_su 266s Target id: _atom_site_aniso.type_symbol 266s Target id: _geom_angle.value 266s Found explicit loop category alias: a for geom_angle 266s Found category used as item tag: subscribing 266s Set sub_subject to atom_site 266s Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] 266s Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] 266s Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 266s Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] 266s Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] 266s Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"] 266s Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] 266s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 266s def SymKey (s,ciffile): 266s if s=='.': 266s n = 1 266s 266s else: 266s n = int( s[0]) 266s 266s SymKey = n 266s 266s 266s return SymKey 266s 266s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 266s def Closest (v,w,ciffile): 266s d = numpy.subtract(v,w) 266s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 266s 266s Closest = list( [drel_runtime.drel_add(v,t),t]) 266s 266s 266s return Closest 266s 266s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 266s def AtomType (s,ciffile): 266s m = len( s) 266s n = 1 266s 266s if m>1 and s[1] not in '0123456789': 266s n = 2 266s 266s 266s if m>2 and s[2] in '+-': 266s n = 3 266s 266s 266s if m>3 and s[3] in '+-': 266s n = 4 266s 266s 266s AtomType = s[0:n] 266s 266s 266s return AtomType 266s 266s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 266s def SeitzFromJones (j,ciffile): 266s joneschrs = "123456xyz/,+- " 266s s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') 266s 266s axis = 0 266s 266s sign = 1 266s 266s inum = 0 266s 266s for i in range(0,numpy.subtract(len( j),1)+1,1): 266s c = j[i] 266s if c not in joneschrs: 266s print( 'illegal char in symmetry xyz') 266s 266s 266s if c==' ': 266s continue 266s 266s 266s if c==',': 266s axis = drel_runtime.aug_add(axis,1) 266s inum = 0 266s 266s sign = 1 266s 266s 266s elif c=='+': 266s sign = drel_runtime.drel_dot(+1,1) 266s 266s elif c=='-': 266s sign = drel_runtime.drel_dot(-1,1) 266s 266s elif c=='x': 266s s[axis,0] = sign 266s 266s elif c=='y': 266s s[axis,1] = sign 266s 266s elif c=='z': 266s s[axis,2] = sign 266s 266s else: 266s if inum==0: 266s m = int( c) 266s 266s if inum==1 and c!='/': 266s print( 'illegal num in symmetry xyz') 266s 266s 266s if inum==2: 266s n = int( c) 266s if n==5: 266s print( 'illegal translation in symmetry xyz') 266s 266s 266s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 266s 266s sign = 1 266s 266s 266s 266s inum = drel_runtime.aug_add(inum,1) 266s 266s 266s 266s 266s 266s SeitzFromJones = s 266s 266s 266s return SeitzFromJones 266s 266s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 266s def Symop (n,t,ciffile): 266s d = drel_runtime.drel_add(t,5) 266s Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) 266s 266s 266s return Symop 266s 266s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 266s def SymLat (s,ciffile): 266s if s[0]==' ': 266s v = StarList([5,5,5]) 266s 266s else: 266s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 266s 266s SymLat = numpy.subtract(v,5) 266s 266s 266s return SymLat 266s 266s Set sub_subject to space_group_symop 266s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 266s def SymEquiv (c,x,ciffile): 266s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 266s SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) 266s 266s 266s return SymEquiv 266s 266s demo_dic0.1.1 is a DDLm dictionary 266s Import mode All applied to following frames 266s [] 266s Loopable cats:['array_element_size', 'diffrn_radiation_wavelength', 'diffrn_refln', 'diffrn_data_frame', 'array_structure_list_section', 'diffrn_scan_frame', 'detector_axis', 'array_data', 'array_structure_list', 'diffrn_measurement_axis', 'diffrn_scan', 'diffrn_scan_frame_monitor', 'array_intensities', 'array_structure_list_axis', 'scan_array_data', 'diffrn_scan_simple_frames', 'diffrn_detector', 'diffrn_detector_axis', 'diffrn_measurement', 'simple_array_axis', 'simple_data_axis', 'diffrn_scan_frame_axis', 'diffrn_detector_element', 'diffrn_detector_monolithic', 'array_structure', 'diffrn_detector_monolithic_element', 'diffrn_scan_axis', 'diffrn_scan_simple', 'full_frame', 'axis', 'diffrn_radiation', 'goniometer_axis'] 266s Expansion list:{} 266s Expansion cat/obj values: {} 266s Keys for categories{'array_element_size': [['_array_element_size.array_id', '_array_element_size.index']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_refln': [['_diffrn_refln.diffrn_id', '_diffrn_refln.id', '_diffrn_refln.frame_id']], 'diffrn_data_frame': [['_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.scan_id']], 'array_structure_list_section': [['_array_structure_list_section.id', '_array_structure_list_section.array_id', '_array_structure_list_section.index']], 'diffrn_scan_frame': [['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id']], 'detector_axis': [['_detector_axis.id']], 'array_data': [['_array_data.binary_id']], 'array_structure_list': [['_array_structure_list.array_id', '_array_structure_list.index']], 'diffrn_measurement_axis': [['_diffrn_measurement_axis.measurement_device', '_diffrn_measurement_axis.measurement_id', '_diffrn_measurement_axis.axis_id']], 'diffrn_scan': [['_diffrn_scan.id']], 'diffrn_scan_frame_monitor': [['_diffrn_scan_frame_monitor.id', '_diffrn_scan_frame_monitor.detector_id', '_diffrn_scan_frame_monitor.scan_id', '_diffrn_scan_frame_monitor.frame_id']], 'array_intensities': [['_array_intensities.binary_id']], 'array_structure_list_axis': [['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id']], 'scan_array_data': [['_scan_array_data.scan_id']], 'diffrn_scan_simple_frames': [['_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_id']], 'diffrn_detector': [['_diffrn_detector.diffrn_id', '_diffrn_detector.id']], 'diffrn_detector_axis': [['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id']], 'diffrn_measurement': [['_diffrn_measurement.device', '_diffrn_measurement.diffrn_id', '_diffrn_measurement.id']], 'simple_array_axis': [['_detector_axis.id']], 'simple_data_axis': [['_simple_data_axis.id']], 'diffrn_scan_frame_axis': [['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id']], 'diffrn_detector_element': [['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id']], 'diffrn_detector_monolithic': [['_diffrn_detector_monolithic.id']], 'array_structure': [['_array_structure.id']], 'diffrn_detector_monolithic_element': [['_diffrn_detector_monolithic_element.key']], 'diffrn_scan_axis': [['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id']], 'diffrn_scan_simple': [['_diffrn_scan_simple.scan_id']], 'full_frame': [['_full_frame.id']], 'axis': [['_axis.id', '_axis.equipment']], 'diffrn_radiation': [['_diffrn_radiation.diffrn_id']], 'goniometer_axis': [['_goniometer_axis.id']]} 266s Doing full dictionary initialisation 266s Target id: _simple_array_axis.vector_convention2 266s Found explicit loop category alias: saa for simple_array_axis 266s Target id: _diffrn_scan_simple.axis_id 266s Found explicit loop category alias: dss for diffrn_scan_simple 266s Target id: _full_frame.frame_id 266s Target id: _axis.vector_convention2 266s Target id: _diffrn_scan.number_of_scanned_axes 266s Found explicit loop category alias: ds for diffrn_scan 266s Target id: _axis.key 266s Target id: diffrn_scan_frame 266s WARNING: no assignment to __dreltarget in 'diffrn_scan_frame' (this is OK for category methods) 266s __dreltarget.update({'_diffrn_scan_frame.scan_id':__dreltarget.get('_diffrn_scan_frame.scan_id',[])+[__w0]}) 266s __dreltarget.update({'_diffrn_scan_frame.frame_id':__dreltarget.get('_diffrn_scan_frame.frame_id',[])+[__w1]}) 266s __dreltarget.update({'_diffrn_scan_frame.frame_number':__dreltarget.get('_diffrn_scan_frame.frame_number',[])+[__w2]}) 266s 266s 266s 266s Target id: _diffrn_scan_simple_frames.id 266s Found explicit loop category alias: dssf for diffrn_scan_simple_frames 266s Target id: _diffrn_scan.frame_id_start 266s Found explicit loop category alias: ds for diffrn_scan 266s Target id: array_data 266s WARNING: no assignment to __dreltarget in 'array_data' (this is OK for category methods) 266s __pyallitems = {'_diffrn_scan_simple_frames.frame_number', '_diffrn_scan_simple_frames.array_data', '_diffrn_scan_simple_frames.array_id', '_diffrn_scan_simple_frames.element_id', '_diffrn_scan_simple_frames.scan_id', '_diffrn_scan_simple_frames.axis_id', '_diffrn_scan_simple_frames.frame_id', '_diffrn_scan_simple_frames.binary_id', '_diffrn_scan_simple_frames.id'} 266s print('names in cat = %s' % repr(__pyallitems)) 266s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 266s print('names in cat -> %s' % repr(__pycitems)) 266s if len(__pycitems)==0: 266s __pydummy = ciffile['_diffrn_scan_simple_frames.id'] 266s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 266s print('After category creation, names in cat ->' + repr(__pycitems)) 266s 266s __loop_range2 = range(len(ciffile[__pycitems[0]])) 266s for __pi2 in __loop_range2: 266s __dreltarget.update({'_array_data.array_id':__dreltarget.get('_array_data.array_id',[])+[ciffile["_diffrn_scan_simple_frames.array_id"][__pi2]]}) 266s __dreltarget.update({'_array_data.binary_id':__dreltarget.get('_array_data.binary_id',[])+[ciffile["_diffrn_scan_simple_frames.binary_id"][__pi2]]}) 266s __dreltarget.update({'_array_data.as_integers':__dreltarget.get('_array_data.as_integers',[])+[ciffile["_diffrn_scan_simple_frames.array_data"][__pi2]]}) 266s 266s 266s 266s 266s Target id: _axis.vector 266s Target id: _diffrn_detector_monolithic_element.key 266s Target id: _diffrn_scan_axis.key 266s Target id: _diffrn_scan_frame.key 266s Target id: _diffrn_data_frame.detector_element_key 266s Target id: _diffrn_scan.number_of_detectors 266s Target id: _full_frame.id 266s Target id: _axis.vector[3] 266s Target id: _axis.vector[2] 266s Target id: _full_frame.scan_id 266s Target id: scan_array_data 266s WARNING: no assignment to __dreltarget in 'scan_array_data' (this is OK for category methods) 266s __pyallitems = {'_diffrn_scan_simple.scan_id', '_diffrn_scan_simple.axis_id'} 266s print('names in cat = %s' % repr(__pyallitems)) 266s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 266s print('names in cat -> %s' % repr(__pycitems)) 266s if len(__pycitems)==0: 266s __pydummy = ciffile['_'] 266s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 266s print('After category creation, names in cat ->' + repr(__pycitems)) 266s 266s __loop_range1 = range(len(ciffile[__pycitems[0]])) 266s for __pi1 in __loop_range1: 266s __dreltarget.update({'_scan_array_data.scan_id':__dreltarget.get('_scan_array_data.scan_id',[])+[ciffile["_diffrn_scan_simple.scan_id"][__pi1]]}) 266s 266s 266s 266s Target id: _axis.offset 266s Target id: diffrn_scan_simple_frames 266s WARNING: no assignment to __dreltarget in 'diffrn_scan_simple_frames' (this is OK for category methods) 266s __pyallitems = {'_scan_array_data.scan_id', '_scan_array_data.array_data'} 266s print('names in cat = %s' % repr(__pyallitems)) 266s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 266s print('names in cat -> %s' % repr(__pycitems)) 266s if len(__pycitems)==0: 266s __pydummy = ciffile['_scan_array_data.scan_id'] 266s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 266s print('After category creation, names in cat ->' + repr(__pycitems)) 266s 266s __loop_range1 = range(len(ciffile[__pycitems[0]])) 266s for __pi1 in __loop_range1: 266s for frame_no in range(1,len( ciffile["_scan_array_data.array_data"][__pi1])+1,1): 266s __dreltarget.update({'_diffrn_scan_simple_frames.frame_number':__dreltarget.get('_diffrn_scan_simple_frames.frame_number',[])+[frame_no]}) 266s __dreltarget.update({'_diffrn_scan_simple_frames.array_data':__dreltarget.get('_diffrn_scan_simple_frames.array_data',[])+[ciffile["_scan_array_data.array_data"][__pi1][numpy.subtract(frame_no,1)]]}) 266s __dreltarget.update({'_diffrn_scan_simple_frames.scan_id':__dreltarget.get('_diffrn_scan_simple_frames.scan_id',[])+[ciffile["_scan_array_data.scan_id"][__pi1]]}) 266s __dreltarget.update({'_diffrn_scan_simple_frames.frame_id':__dreltarget.get('_diffrn_scan_simple_frames.frame_id',[])+[drel_runtime.drel_add('Frame',str( frame_no))]}) 266s __dreltarget.update({'_diffrn_scan_simple_frames.array_id':__dreltarget.get('_diffrn_scan_simple_frames.array_id',[])+['Array1']}) 266s __dreltarget.update({'_diffrn_scan_simple_frames.binary_id':__dreltarget.get('_diffrn_scan_simple_frames.binary_id',[])+[str( frame_no)]}) 266s __dreltarget.update({'_diffrn_scan_simple_frames.id':__dreltarget.get('_diffrn_scan_simple_frames.id',[])+[StarList([ciffile["_scan_array_data.scan_id"][__pi1],drel_runtime.drel_add('Frame',str( frame_no))])]}) 266s 266s 266s 266s 266s Target id: _diffrn_detector.number_of_elements 266s Found explicit loop category alias: dd for diffrn_detector 266s Target id: _array_structure_list.id 266s Target id: simple_array_axis 266s WARNING: no assignment to __dreltarget in 'simple_array_axis' (this is OK for category methods) 266s seen_sets = list() 266s seen_axes = list() 266s coupled_sets = list() 266s __pyallitems = {'_array_structure_list_axis.variant', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.id', '_array_structure_list_axis.angle', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.displacement'} 266s print('names in cat = %s' % repr(__pyallitems)) 266s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 266s print('names in cat -> %s' % repr(__pycitems)) 266s if len(__pycitems)==0: 266s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 266s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 266s print('After category creation, names in cat ->' + repr(__pycitems)) 266s 266s __loop_range1 = range(len(ciffile[__pycitems[0]])) 266s for __pi1 in __loop_range1: 266s if ciffile["_array_structure_list_axis.axis_id"][__pi1] not in seen_axes: 266s seen_axes = drel_runtime.aug_append(seen_axes,ciffile["_array_structure_list_axis.axis_id"][__pi1]) 266s 266s if ciffile["_array_structure_list_axis.axis_set_id"][__pi1] not in seen_sets: 266s seen_sets = drel_runtime.aug_append(seen_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 266s 266s else: 266s coupled_sets = drel_runtime.aug_append(coupled_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 266s 266s 266s 266s coupled_axes = list() 266s __pyallitems = {'_array_structure_list_axis.variant', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.id', '_array_structure_list_axis.angle', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.displacement'} 266s print('names in cat = %s' % repr(__pyallitems)) 266s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 266s print('names in cat -> %s' % repr(__pycitems)) 266s if len(__pycitems)==0: 266s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 266s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 266s print('After category creation, names in cat ->' + repr(__pycitems)) 266s 266s __loop_range2 = range(len(ciffile[__pycitems[0]])) 266s for __pi2 in __loop_range2: 266s if ciffile["_array_structure_list_axis.axis_set_id"][__pi2] in coupled_sets: 266s coupled_axes = drel_runtime.aug_append(coupled_axes,ciffile["_array_structure_list_axis.axis_id"][__pi2]) 266s 266s 266s __pyallitems = {'_axis.depends_on', '_axis.equipment_component', '_axis.vector[3]', '_axis.vector_convention2', '_axis.vector', '_axis.offset[3]', '_axis.key', '_axis.vector[2]', '_axis.rotation', '_axis.offset_convention2', '_axis.offset[1]', '_axis.id', '_axis.type', '_axis.offset[2]', '_axis.vector[1]', '_axis.system', '_axis.rotation_axis', '_axis.offset', '_axis.equipment'} 266s print('names in cat = %s' % repr(__pyallitems)) 266s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 266s print('names in cat -> %s' % repr(__pycitems)) 266s if len(__pycitems)==0: 266s __pydummy = ciffile['_axis.id'] 266s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 266s print('After category creation, names in cat ->' + repr(__pycitems)) 266s 266s __loop_range2 = range(len(ciffile[__pycitems[0]])) 266s for __pi2 in __loop_range2: 266s if ciffile["_axis.id"][__pi2] in seen_axes and ciffile["_axis.id"][__pi2] not in coupled_axes: 266s __dreltarget.update({'_simple_array_axis.id':__dreltarget.get('_simple_array_axis.id',[])+[ciffile["_axis.id"][__pi2]]}) 266s __dreltarget.update({'_simple_array_axis.vector':__dreltarget.get('_simple_array_axis.vector',[])+[ciffile["_axis.vector"][__pi2]]}) 266s __dreltarget.update({'_simple_array_axis.offset':__dreltarget.get('_simple_array_axis.offset',[])+[ciffile["_axis.offset"][__pi2]]}) 266s __dreltarget.update({'_simple_array_axis.type':__dreltarget.get('_simple_array_axis.type',[])+[ciffile["_axis.type"][__pi2]]}) 266s 266s 266s 266s 266s Target id: simple_data_axis 266s Set sub_subject to diffrn_scan 266s Set sub_subject to full_frame 266s Set sub_subject to diffrn_scan_simple 266s WARNING: no assignment to __dreltarget in 'simple_data_axis' (this is OK for category methods) 266s __pyallitems = {'_scan_array_data.scan_id', '_scan_array_data.array_data'} 266s print('names in cat = %s' % repr(__pyallitems)) 266s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 266s print('names in cat -> %s' % repr(__pycitems)) 266s if len(__pycitems)==0: 266s __pydummy = ciffile['_scan_array_data.scan_id'] 266s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 266s print('After category creation, names in cat ->' + repr(__pycitems)) 266s 266s __loop_range1 = range(len(ciffile[__pycitems[0]])) 266s for __pi1 in __loop_range1: 266s scan_id = ciffile["_scan_array_data.scan_id"][__pi1] 266s one_frame_id = getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan'),'_diffrn_scan.frame_id_start') 266s 266s frame_key = StarList([scan_id,one_frame_id]) 266s 266s one_array = getattr(ciffile.GetKeyedSemanticPacket(frame_key,'full_frame'),'_full_frame.array_id') 266s 266s maxprec = 0 266s 266s __pyallitems = {'_array_structure_list.array_section_id', '_array_structure_list.axis_set_id', '_array_structure_list.index', '_array_structure_list.array_id', '_array_structure_list.direction', '_array_structure_list.precedence', '_array_structure_list.dimension', '_array_structure_list.id'} 266s print('names in cat = %s' % repr(__pyallitems)) 266s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 266s print('names in cat -> %s' % repr(__pycitems)) 266s if len(__pycitems)==0: 266s __pydummy = ciffile['_array_structure_list.array_id'] 266s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 266s print('After category creation, names in cat ->' + repr(__pycitems)) 266s 266s __loop_range2 = range(len(ciffile[__pycitems[0]])) 266s for __pi2 in __loop_range2: 266s if ciffile["_array_structure_list.array_id"][__pi2]==one_array: 266s setid = ciffile["_array_structure_list.axis_set_id"][__pi2] 266s precedence = ciffile["_array_structure_list.precedence"][__pi2] 266s 266s maxprec = max( StarList([maxprec,precedence])) 266s 266s __pyallitems = {'_array_structure_list_axis.variant', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.id', '_array_structure_list_axis.angle', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.displacement'} 266s print('names in cat = %s' % repr(__pyallitems)) 266s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 266s print('names in cat -> %s' % repr(__pycitems)) 266s if len(__pycitems)==0: 266s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 266s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 266s print('After category creation, names in cat ->' + repr(__pycitems)) 266s 266s __loop_range3 = range(len(ciffile[__pycitems[0]])) 266s for __pi3 in __loop_range3: 266s if ciffile["_array_structure_list_axis.axis_set_id"][__pi3]==setid: 266s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 266s __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[ciffile["_array_structure_list_axis.axis_id"][__pi3]]}) 266s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[precedence]}) 266s 266s 266s 266s 266s 266s 266s 266s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 266s __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan_simple'),'_diffrn_scan_simple.axis_id')]}) 266s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[drel_runtime.drel_add(maxprec,1)]}) 266s 266s 266s 266s 266s Target id: _scan_array_data.array_data 266s Found explicit loop category alias: sad for scan_array_data 266s Set sub_subject to diffrn_scan 266s Set sub_subject to diffrn_scan_frame 266s Set sub_subject to full_frame 266s Set sub_subject to array_data 266s Target id: _diffrn_data_frame.key 266s Found explicit loop category alias: ddf for diffrn_data_frame 266s Target id: _axis.vector[1] 266s Target id: _array_structure_list_axis.id 266s Target id: _diffrn_detector_element.key 266s Target id: _simple_array_axis.offset_convention2 266s Found explicit loop category alias: saa for simple_array_axis 266s Target id: _axis.offset_convention2 266s All recursive calls will set allow_defaults to False 266s Recursion watch: call stack: ['_full_frame.id'] 266s Aliases for _full_frame.id: [] 266s **Now constructing category full_frame using DDLm attributes** 266s Recursion watch: call stack: ['_full_frame.id', '_diffrn_data_frame.detector_element_key'] 266s Aliases for _diffrn_data_frame.detector_element_key: [] 266s Executing function for _diffrn_data_frame.detector_element_key: 266s _diffrn_data_frame.detector_element_id: is_value False provide_value True value ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'] 266s _diffrn_data_frame.detector_id: is_value False provide_value True value ['ADSCQ210-SN457', 'ADSCQ210-SN457', 'ADSCQ210-SN457', 'ADSCQ210-SN457', 'ADSCQ210-SN457'] 266s Function passed variables 'element1' 'adscq210-sn457' 266s Function passed variables 'element1' 'adscq210-sn457' 266s Function passed variables 'element1' 'adscq210-sn457' 266s Function passed variables 'element1' 'adscq210-sn457' 266s Function passed variables 'element1' 'adscq210-sn457' 266s Adding _diffrn_data_frame.detector_element_key, found pre-existing names: ['_diffrn_data_frame.detector_id', '_diffrn_data_frame.id', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.scan_id', '_diffrn_data_frame.array_id'] 266s _diffrn_data_frame.detector_id: is_value False provide_value False value ['ADSCQ210-SN457', 'ADSCQ210-SN457', 'ADSCQ210-SN457', 'ADSCQ210-SN457', 'ADSCQ210-SN457'] 266s _diffrn_data_frame.detector_element_key: is_value False provide_value False value [['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457']] 266s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.detector_element_key'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data']} 266s Set _diffrn_data_frame.detector_element_key to derived value [['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457']] 266s Recursion watch: call stack: ['_full_frame.id', '_diffrn_detector_monolithic_element.key'] 266s Aliases for _diffrn_detector_monolithic_element.key: [] 266s **Now constructing category diffrn_detector_monolithic_element using DDLm attributes** 266s _diffrn_detector_element.detector_id: is_value False provide_value False value ['ADSCQ210-SN457'] 266s Recursion watch: call stack: ['_full_frame.id', '_diffrn_detector_monolithic_element.key', '_diffrn_detector_monolithic.id'] 266s Aliases for _diffrn_detector_monolithic.id: [] 266s **Now constructing category diffrn_detector_monolithic using DDLm attributes** 266s Recursion watch: call stack: ['_full_frame.id', '_diffrn_detector_monolithic_element.key', '_diffrn_detector_monolithic.id', '_diffrn_detector.number_of_elements'] 266s Aliases for _diffrn_detector.number_of_elements: [] 266s Executing function for _diffrn_detector.number_of_elements: 266s _diffrn_detector.id: is_value False provide_value True value ['ADSCQ210-SN457'] 266s Function passed variables 'adscq210-sn457' 266s names in cat = {'_diffrn_detector_element.key', '_diffrn_detector_element.reference_center_units', '_diffrn_detector_element.detector_id', '_diffrn_detector_element.reference_center_slow', '_diffrn_detector_element.id', '_diffrn_detector_element.reference_center_fast'} 266s names in cat -> ['_diffrn_detector_element.detector_id', '_diffrn_detector_element.id'] 266s _diffrn_detector_element.detector_id: is_value False provide_value True value ['ADSCQ210-SN457'] 266s _diffrn_detector_element.detector_id: is_value False provide_value True value ['ADSCQ210-SN457'] 266s Adding _diffrn_detector.number_of_elements, found pre-existing names: ['_diffrn_detector.id', '_diffrn_detector.layer_thickness', '_diffrn_detector.type', '_diffrn_detector.diffrn_id', '_diffrn_detector.number_of_axes'] 266s _diffrn_detector.id: is_value False provide_value False value ['ADSCQ210-SN457'] 266s _diffrn_detector.number_of_elements: is_value True provide_value False value [1] 266s Turning [1] into string 266s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.detector_element_key'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness', '_diffrn_detector.number_of_elements'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data']} 266s Set _diffrn_detector.number_of_elements to derived value [1] 266s _diffrn_detector.id: is_value False provide_value False value ['ADSCQ210-SN457'] 266s Source dataname set: {'gain_setting', 'layer_thickness', 'diffrn_id', 'id', 'make', 'number_of_axes', 'description', 'number_of_elements'} 266s Target dataname set: {'id'} 266s Projecting through following datanames from diffrn_detector to diffrn_detector_monolithicset() 266s Adding _diffrn_detector_monolithic.id, found pre-existing names: [] 266s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 266s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 266s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 266s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.detector_element_key'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness', '_diffrn_detector.number_of_elements'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_diffrn_detector_monolithic.id']} 266s Fixing item order for ['_diffrn_detector_monolithic.id'] 266s **Tried pullbacks, obtained for diffrn_detector_monolithic {'_diffrn_detector_monolithic.id': ['ADSCQ210-SN457']} 266s Set _diffrn_detector_monolithic.id to derived value ['ADSCQ210-SN457'] 266s Recursion watch: call stack: ['_full_frame.id', '_diffrn_detector_monolithic_element.key', '_diffrn_detector_element.key'] 266s Aliases for _diffrn_detector_element.key: [] 266s Executing function for _diffrn_detector_element.key: 266s _diffrn_detector_element.id: is_value False provide_value True value ['ELEMENT1'] 266s _diffrn_detector_element.detector_id: is_value False provide_value True value ['ADSCQ210-SN457'] 266s Function passed variables 'element1' 'adscq210-sn457' 266s Adding _diffrn_detector_element.key, found pre-existing names: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'] 266s _diffrn_detector_element.id: is_value False provide_value False value ['ELEMENT1'] 266s _diffrn_detector_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 266s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.detector_element_key'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness', '_diffrn_detector.number_of_elements'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id', '_diffrn_detector_element.key'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_diffrn_detector_monolithic.id']} 266s Set _diffrn_detector_element.key to derived value [['element1', 'adscq210-sn457']] 266s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 266s Source dataname set: {'key', 'reference_center_units', 'reference_center_fast', 'id', 'reference_center_slow', 'detector_id'} 266s Target dataname set: {'detector_id', 'key', 'id'} 266s Projecting through following datanames from diffrn_detector_element to diffrn_detector_monolithic_element{'id'} 266s _diffrn_detector_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 266s _diffrn_detector_element.id: is_value False provide_value False value ['ELEMENT1'] 266s Source dataname set: {'id'} 266s Target dataname set: {'detector_id', 'key', 'id'} 266s Projecting through following datanames from diffrn_detector_monolithic to diffrn_detector_monolithic_element{'id'} 266s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 266s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 266s Adding _diffrn_detector_monolithic_element.key, found pre-existing names: [] 266s _diffrn_detector_monolithic_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 266s _diffrn_detector_monolithic_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 266s _diffrn_detector_monolithic_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 266s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.detector_element_key'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness', '_diffrn_detector.number_of_elements'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id', '_diffrn_detector_element.key'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_diffrn_detector_monolithic.id'], 18: ['_diffrn_detector_monolithic_element.key']} 266s Adding _diffrn_detector_monolithic_element.detector_id, found pre-existing names: ['_diffrn_detector_monolithic_element.key'] 266s _diffrn_detector_monolithic_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 266s _diffrn_detector_monolithic_element.detector_id: is_value False provide_value False value ['ADSCQ210-SN457'] 266s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.detector_element_key'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness', '_diffrn_detector.number_of_elements'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id', '_diffrn_detector_element.key'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_diffrn_detector_monolithic.id'], 18: ['_diffrn_detector_monolithic_element.key', '_diffrn_detector_monolithic_element.detector_id']} 266s Adding _diffrn_detector_monolithic_element.id, found pre-existing names: ['_diffrn_detector_monolithic_element.detector_id', '_diffrn_detector_monolithic_element.key'] 266s _diffrn_detector_monolithic_element.detector_id: is_value False provide_value False value ['ADSCQ210-SN457'] 266s _diffrn_detector_monolithic_element.id: is_value False provide_value False value ['ADSCQ210-SN457'] 266s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.detector_element_key'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness', '_diffrn_detector.number_of_elements'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id', '_diffrn_detector_element.key'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_diffrn_detector_monolithic.id'], 18: ['_diffrn_detector_monolithic_element.key', '_diffrn_detector_monolithic_element.detector_id', '_diffrn_detector_monolithic_element.id']} 266s Fixing item order for ['_diffrn_detector_monolithic_element.key'] 266s **Tried pullbacks, obtained for diffrn_detector_monolithic_element {'_diffrn_detector_monolithic_element.key': [['element1', 'adscq210-sn457']], '_diffrn_detector_monolithic_element.detector_id': ['ADSCQ210-SN457'], '_diffrn_detector_monolithic_element.id': ['ADSCQ210-SN457']} 266s Set _diffrn_detector_monolithic_element.key to derived value [['element1', 'adscq210-sn457']] 266s Recursion watch: call stack: ['_full_frame.id', '_diffrn_data_frame.key'] 266s Aliases for _diffrn_data_frame.key: [] 266s Executing function for _diffrn_data_frame.key: 266s _diffrn_data_frame.scan_id: is_value False provide_value True value ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1'] 266s _diffrn_data_frame.id: is_value False provide_value True value ['FRAME1', 'Frame2', 'Frame3', 'Frame4', 'Frame5'] 266s Function passed variables 'scan1' 'frame1' 266s Function passed variables 'scan1' 'frame2' 266s Function passed variables 'scan1' 'frame3' 266s Function passed variables 'scan1' 'frame4' 266s Function passed variables 'scan1' 'frame5' 266s Adding _diffrn_data_frame.key, found pre-existing names: ['_diffrn_data_frame.detector_id', '_diffrn_data_frame.detector_element_key', '_diffrn_data_frame.id', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.scan_id', '_diffrn_data_frame.array_id'] 266s _diffrn_data_frame.detector_id: is_value False provide_value False value ['ADSCQ210-SN457', 'ADSCQ210-SN457', 'ADSCQ210-SN457', 'ADSCQ210-SN457', 'ADSCQ210-SN457'] 266s _diffrn_data_frame.key: is_value False provide_value False value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 266s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.detector_element_key', '_diffrn_data_frame.key'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness', '_diffrn_detector.number_of_elements'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id', '_diffrn_detector_element.key'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_diffrn_detector_monolithic.id'], 18: ['_diffrn_detector_monolithic_element.key', '_diffrn_detector_monolithic_element.detector_id', '_diffrn_detector_monolithic_element.id']} 266s Set _diffrn_data_frame.key to derived value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 266s _diffrn_detector_monolithic_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 266s Source dataname set: {'binary_id', 'key', 'center_slow', 'center_fast', 'array_section_id', 'center_units', 'id', 'detector_id', 'detector_element_key', 'scan_id', 'details', 'array_id', 'detector_element_id'} 266s Target dataname set: {'binary_id', 'frame_id', 'id', 'scan_id', 'detector_element_key', 'array_id', 'detector_element_id'} 266s Projecting through following datanames from diffrn_data_frame to full_frame{'binary_id', 'scan_id', 'array_id', 'detector_element_id'} 266s _diffrn_data_frame.key: is_value False provide_value False value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 266s _diffrn_data_frame.binary_id: is_value False provide_value False value ['1', '2', '3', '4', '5'] 266s _diffrn_data_frame.key: is_value False provide_value False value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 266s _diffrn_data_frame.scan_id: is_value False provide_value False value ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1'] 266s _diffrn_data_frame.key: is_value False provide_value False value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 266s _diffrn_data_frame.array_id: is_value False provide_value False value ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'] 266s _diffrn_data_frame.key: is_value False provide_value False value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 266s _diffrn_data_frame.detector_element_id: is_value False provide_value False value ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'] 266s Source dataname set: {'detector_id', 'key', 'id'} 266s Target dataname set: {'binary_id', 'frame_id', 'id', 'scan_id', 'detector_element_key', 'array_id', 'detector_element_id'} 266s Projecting through following datanames from diffrn_detector_monolithic_element to full_frameset() 266s Adding _full_frame.id, found pre-existing names: [] 266s _full_frame.id: is_value False provide_value False value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 266s _full_frame.id: is_value False provide_value False value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 266s _full_frame.id: is_value False provide_value False value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 266s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.detector_element_key', '_diffrn_data_frame.key'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness', '_diffrn_detector.number_of_elements'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id', '_diffrn_detector_element.key'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_diffrn_detector_monolithic.id'], 18: ['_diffrn_detector_monolithic_element.key', '_diffrn_detector_monolithic_element.detector_id', '_diffrn_detector_monolithic_element.id'], 19: ['_full_frame.id']} 266s Adding _full_frame.detector_element_key, found pre-existing names: ['_full_frame.id'] 266s _full_frame.id: is_value False provide_value False value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 266s _full_frame.detector_element_key: is_value False provide_value False value [['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457']] 266s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.detector_element_key', '_diffrn_data_frame.key'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness', '_diffrn_detector.number_of_elements'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id', '_diffrn_detector_element.key'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_diffrn_detector_monolithic.id'], 18: ['_diffrn_detector_monolithic_element.key', '_diffrn_detector_monolithic_element.detector_id', '_diffrn_detector_monolithic_element.id'], 19: ['_full_frame.id', '_full_frame.detector_element_key']}. 266s Adding _full_frame.binary_id, found pre-existing names: ['_full_frame.id', '_full_frame.detector_element_key'] 266s _full_frame.id: is_value False provide_value False value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 266s _full_frame.binary_id: is_value False provide_value False value ['1', '2', '3', '4', '5'] 266s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.detector_element_key', '_diffrn_data_frame.key'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness', '_diffrn_detector.number_of_elements'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id', '_diffrn_detector_element.key'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_diffrn_detector_monolithic.id'], 18: ['_diffrn_detector_monolithic_element.key', '_diffrn_detector_monolithic_element.detector_id', '_diffrn_detector_monolithic_element.id'], 19: ['_full_frame.id', '_full_frame.detector_element_key', '_full_frame.binary_id']} 266s Adding _full_frame.scan_id, found pre-existing names: ['_full_frame.binary_id', '_full_frame.id', '_full_frame.detector_element_key'] 266s _full_frame.binary_id: is_value False provide_value False value ['1', '2', '3', '4', '5'] 266s _full_frame.scan_id: is_value False provide_value False value ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1'] 266s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.detector_element_key', '_diffrn_data_frame.key'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness', '_diffrn_detector.number_of_elements'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id', '_diffrn_detector_element.key'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_diffrn_detector_monolithic.id'], 18: ['_diffrn_detector_monolithic_element.key', '_diffrn_detector_monolithic_element.detector_id', '_diffrn_detector_monolithic_element.id'], 19: ['_full_frame.id', '_full_frame.detector_element_key', '_full_frame.binary_id', '_full_frame.scan_id']} 266s Adding _full_frame.array_id, found pre-existing names: ['_full_frame.binary_id', '_full_frame.id', '_full_frame.scan_id', '_full_frame.detector_element_key'] 266s _full_frame.binary_id: is_value False provide_value False value ['1', '2', '3', '4', '5'] 266s _full_frame.array_id: is_value False provide_value False value ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'] 267s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.detector_element_key', '_diffrn_data_frame.key'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness', '_diffrn_detector.number_of_elements'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id', '_diffrn_detector_element.key'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_diffrn_detector_monolithic.id'], 18: ['_diffrn_detector_monolithic_element.key', '_diffrn_detector_monolithic_element.detector_id', '_diffrn_detector_monolithic_element.id'], 19: ['_full_frame.id', '_full_frame.detector_element_key', '_full_frame.binary_id', '_full_frame.scan_id', '_full_frame.array_id']} 267s Adding _full_frame.detector_element_id, found pre-existing names: ['_full_frame.array_id', '_full_frame.binary_id', '_full_frame.id', '_full_frame.scan_id', '_full_frame.detector_element_key'] 267s _full_frame.array_id: is_value False provide_value False value ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'] 267s _full_frame.detector_element_id: is_value False provide_value False value ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'] 267s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.detector_element_key', '_diffrn_data_frame.key'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness', '_diffrn_detector.number_of_elements'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id', '_diffrn_detector_element.key'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_diffrn_detector_monolithic.id'], 18: ['_diffrn_detector_monolithic_element.key', '_diffrn_detector_monolithic_element.detector_id', '_diffrn_detector_monolithic_element.id'], 19: ['_full_frame.id', '_full_frame.detector_element_key', '_full_frame.binary_id', '_full_frame.scan_id', '_full_frame.array_id', '_full_frame.detector_element_id']} 267s Fixing item order for ['_full_frame.id'] 267s **Tried pullbacks, obtained for full_frame {'_full_frame.id': [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']], '_full_frame.detector_element_key': [['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457']], '_full_frame.binary_id': ['1', '2', '3', '4', '5'], '_full_frame.scan_id': ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1'], '_full_frame.array_id': ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'], '_full_frame.detector_element_id': ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1']} 267s Set _full_frame.id to derived value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 267s _full_frame.detector_element_id: is_value False provide_value False value ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'] 267s Frames from monolithic detector:[['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 267s CIF_CORE3.0.06 is a DDLm dictionary 267s Import mode All applied to following frames 268s ['_diffrn_refln.counts_bg_1', '_atom_site_aniso.u_33', '_geom_hbond.atom_site_label_d', '_diffrn_orient_matrix.ub_22', '_atom_site.label_component_6', '_diffrn_standard_refln.index_k', '_atom_site_aniso.b_13', '_atom_type.element_symbol', '_geom_contact.atom_site_label_2', '_diffrn_orient_refln.angle_omega', '_reflns.limit_h_min', '_reflns.limit_l_min', '_exptl_crystal_face.diffr_kappa', '_atom_type_scat.hi_ang_fox_c2', '_diffrn_orient_matrix.ub_31', '_atom_site.cartn_x_su', '_geom_torsion.site_symmetry_4', '_atom_site_aniso.u_33_su', '_atom_type_scat.cromer_mann_b2', '_diffrn_orient_refln.angle_kappa', '_diffrn_refln.counts_total', '_atom_site_aniso.b_23_su', '_cell_measurement_refln.index_k', '_diffrn_reflns_transf_matrix.12', '_diffrn_orient_refln.angle_chi', '_atom_site.cartn_y_su', '_cell.length_a', '_diffrn_refln.index_k', '_atom_site_aniso.u_23_su', '_diffrn_orient_matrix.ub_32', '_diffrn_refln.angle_psi', '_atom_site.label_component_4', '_cell_measurement_refln.index_h', '_atom_site_aniso.b_22', '_cell.angle_gamma_su', '_cell_measurement_refln.index_l', '_geom_torsion.atom_site_label_2', '_exptl_crystal_face.diffr_chi', '_geom_angle.site_symmetry_3', '_diffrn_refln.index_h', '_exptl_crystal_face.diffr_psi', '_geom_angle.site_symmetry_1', '_atom_sites_cartn_transform.vec_2', '_cell.angle_beta', '_atom_sites_fract_transform.mat_22', '_atom_site_aniso.b_11_su', '_atom_sites_fract_transform.mat_13', '_reflns.limit_k_min', '_diffrn_reflns_transf_matrix.13', '_geom_bond.atom_site_label_1', '_diffrn_refln.counts_bg_2', '_diffrn_reflns.limit_l_min', '_atom_site_aniso.u_11', '_atom_sites_cartn_transform.mat_11', '_diffrn_orient_matrix.ub_13', '_diffrn_reflns.limit_l_max', '_atom_sites_fract_transform.mat_11', '_display_colour.blue', '_refln.index_l', '_diffrn_orient_refln.angle_psi', '_atom_sites_fract_transform.mat_23', '_atom_type.atomic_mass', '_atom_sites_fract_transform.mat_31', '_geom_angle.atom_site_label_3', '_atom_site_aniso.b_33', '_atom_site_aniso.b_11', '_diffrn_reflns_transf_matrix.11', '_geom_bond.site_symmetry_1', '_atom_site.fract_y_su', '_geom_torsion.atom_site_label_4', '_reflns.limit_l_max', '_atom_site.fract_z_su', '_diffrn_refln.counts_peak', '_space_group.name_h-m_ref', '_atom_site.label_component_2', '_cell.angle_beta_su', '_atom_site_aniso.u_23', '_geom_torsion.site_symmetry_2', '_diffrn_orient_refln.index_l', '_atom_sites_cartn_transform.mat_33', '_geom_torsion.atom_site_label_3', '_atom_site.label_component_1', '_atom_sites_cartn_transform.mat_31', '_geom_angle.atom_site_label_1', '_diffrn_orient_refln.index_k', '_atom_sites_fract_transform.mat_33', '_atom_site_aniso.u_11_su', '_atom_sites_cartn_transform.mat_23', '_cell.length_b_su', '_exptl_crystal_appearance.hue', '_atom_site.label_component_3', '_geom_bond.atom_site_label_2', '_atom_site.fract_z', '_cell.angle_alpha_su', '_diffrn_orient_matrix.ub_11', '_atom_sites_fract_transform.vec_3', '_display_colour.red', '_diffrn_reflns_transf_matrix.31', '_atom_site.fract_y', '_atom_site_aniso.b_13_su', '_geom_torsion.site_symmetry_3', '_diffrn_reflns.limit_h_min', '_diffrn_standard_refln.index_h', '_cell.angle_gamma', '_atom_site_aniso.u_13_su', '_atom_type_scat.hi_ang_fox_c1', '_diffrn_reflns_transf_matrix.22', '_atom_site.label', '_atom_type.electron_count', '_atom_type_scat.cromer_mann_c', '_diffrn_orient_refln.index_h', '_model_site.symop', '_atom_site_aniso.u_22', '_geom_angle.site_symmetry_2', '_atom_site.fract_x', '_atom_type.atomic_number', '_diffrn_orient_matrix.ub_23', '_atom_site.cartn_z', '_atom_sites_fract_transform.mat_12', '_diffrn_orient_matrix.ub_12', '_atom_type_scat.cromer_mann_b1', '_geom_hbond.site_symmetry_h', '_atom_type.display_colour', '_atom_site_aniso.b_12_su', '_diffrn_refln.angle_phi', '_diffrn_refln.angle_theta', '_reflns.limit_h_max', '_geom_torsion.atom_site_label_1', '_atom_type_scat.hi_ang_fox_c0', '_diffrn_source.target', '_geom_torsion.site_symmetry_1', '_geom_hbond.atom_site_label_h', '_diffrn_reflns_transf_matrix.23', '_atom_type_scat.dispersion_imag_mo', '_diffrn_orient_matrix.ub_33', '_atom_site_aniso.b_23', '_exptl_crystal_face.index_h', '_refln.index_k', '_diffrn_refln.counts_net', '_diffrn_orient_matrix.ub_21', '_atom_site.cartn_x', '_atom_sites_cartn_transform.vec_1', '_cell.angle_alpha', '_atom_type_scat.cromer_mann_b4', '_atom_site.fract_x_su', '_geom_hbond.site_symmetry_d', '_atom_sites_cartn_transform.mat_12', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.cromer_mann_a3', '_cell.length_c', '_reflns.limit_k_max', '_exptl_crystal_face.index_k', '_diffrn_reflns_transf_matrix.21', '_diffrn_refln.angle_kappa', '_atom_site_aniso.b_22_su', '_diffrn_orient_refln.angle_theta', '_cell.length_a_su', '_atom_site_aniso.u_12_su', '_atom_type_scat.cromer_mann_a2', '_geom_contact.site_symmetry_1', '_atom_sites_cartn_transform.vec_3', '_atom_type.radius_bond', '_atom_sites_cartn_transform.mat_22', '_atom_site.cartn_y', '_atom_sites_cartn_transform.mat_21', '_atom_type_scat.dispersion_real_cu', '_atom_sites_fract_transform.mat_32', '_geom_contact.atom_site_label_1', '_geom_hbond.site_symmetry_a', '_atom_site_aniso.b_33_su', '_diffrn_refln.angle_chi', '_atom_sites_cartn_transform.mat_32', '_atom_sites_fract_transform.vec_1', '_cell.length_b', '_atom_site.cartn_z_su', '_atom_type_scat.cromer_mann_b3', '_atom_site_aniso.u_13', '_diffrn_refln.index_l', '_diffrn_reflns_transf_matrix.32', '_atom_site_aniso.b_12', '_atom_sites_fract_transform.vec_2', '_atom_type_scat.hi_ang_fox_c3', '_diffrn_orient_refln.angle_phi', '_geom_contact.site_symmetry_2', '_atom_type_scat.cromer_mann_a1', '_diffrn_reflns.limit_k_min', '_display_colour.green', '_refln.index_h', '_atom_type_scat.dispersion_real_mo', '_diffrn_reflns.limit_h_max', '_geom_hbond.atom_site_label_a', '_diffrn_standard_refln.index_l', '_diffrn_refln.angle_omega', '_exptl_crystal_face.diffr_phi', '_atom_sites_cartn_transform.mat_13', '_exptl_crystal_face.index_l', '_model_site.display_colour', '_atom_site_aniso.u_22_su', '_cell.length_c_su', '_diffrn_reflns.limit_k_max', '_space_group.name_schoenflies', '_atom_type_scat.cromer_mann_a4', '_atom_site.label_component_0', '_atom_site.label_component_5', '_atom_site_aniso.u_12', '_geom_bond.site_symmetry_2', '_display_colour.hue', '_diffrn_reflns_transf_matrix.33', '_atom_sites_fract_transform.mat_21'] 268s TEMPL_ATTR1.4.08 is a DDLm dictionary 268s Import mode All applied to following frames 268s [] 268s Loopable cats:[] 268s Expansion list:{} 268s Expansion cat/obj values: {} 268s Keys for categories{} 268s Added file:///tmp/autopkgtest.Sdh1QQ/build.422/src/dictionaries/templ_attr.cif to cached dictionaries 268s COM_VAL1.4.05 is a DDLm dictionary 268s Import mode All applied to following frames 268s [] 268s Loopable cats:[] 268s Expansion list:{} 268s Expansion cat/obj values: {} 268s Keys for categories{} 268s Added file:///tmp/autopkgtest.Sdh1QQ/build.422/src/dictionaries/templ_enum.cif to cached dictionaries 268s Loopable cats:['diffrn_standard_refln', 'diffrn_radiation_wavelength', 'geom_hbond', 'diffrn_orient_refln', 'atom_site_aniso', 'space_group_wyckoff', 'publ_author', 'diffrn_attenuator', 'refine_ls_class', 'publ_manuscript_incl_extra', 'atom_type', 'model_site', 'audit_link', 'reflns_class', 'display_colour', 'valence_ref', 'journal_index', 'reflns_shell', 'publ_body', 'geom_contact', 'citation_author', 'valence_param', 'diffrn_refln', 'atom_type_scat', 'publ_contact_author', 'space_group_symop', 'diffrn_scale_group', 'geom_angle', 'cell_measurement_refln', 'geom_bond', 'chemical_conn_atom', 'reflns_scale', 'chemical_conn_bond', 'geom_torsion', 'exptl_crystal_face', 'citation', 'refln', 'citation_editor', 'audit_contact_author', 'audit_author', 'atom_site', 'diffrn_reflns_class', 'space_group_generator'] 268s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 268s Expansion cat/obj values: {('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12']} 268s Keys for categories{'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'publ_author': [['_publ_author.name']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'refine_ls_class': [['_refine_ls_class.code']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'model_site': [['_model_site.label', '_model_site.symop']], 'audit_link': [['_audit_link.block_code']], 'reflns_class': [['_reflns_class.code']], 'display_colour': [['_display_colour.hue']], 'valence_ref': [['_valence_ref.id']], 'journal_index': [['_journal_index.id']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'publ_body': [['_publ_body.label']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'valence_param': [['_valence_param.id']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'publ_contact_author': [['_publ_contact_author.name']], 'space_group_symop': [['_space_group_symop.id']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'reflns_scale': [['_reflns_scale.group_code']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'citation': [['_citation.id']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'audit_contact_author': [['_audit_contact_author.name']], 'audit_author': [['_audit_author.name']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'space_group_generator': [['_space_group_generator.key']]} 268s Doing full dictionary initialisation 268s Target id: _diffrn_orient_matrix.ubij 268s Found explicit loop category alias: o for diffrn_orient_matrix 268s Target id: _space_group_symop.r 268s Target id: _refln.sin_theta_over_lambda 268s Found explicit loop category alias: r for refln 268s Target id: _cell.atomic_mass 268s Target id: _cell.metric_tensor 268s Found explicit loop category alias: c for cell 268s Target id: _geom_hbond.distance_da 268s Found explicit loop category alias: g for geom_hbond 268s Found category used as item tag: subscribing 268s Set sub_subject to atom_site 268s Found category used as item tag: subscribing 268s Set sub_subject to atom_site 268s Target id: _display_colour.rgb 268s Found explicit loop category alias: c for display_colour 268s Target id: _atom_site.cartn_xyz 268s Found explicit loop category alias: a for atom_site 268s Target id: _atom_site_aniso.matrix_u 268s Found explicit loop category alias: a for atom_site_aniso 268s Target id: _refln.form_factor_table 268s Found explicit loop category alias: r for refln 268s Target id: _exptl_crystal.density_diffrn 268s Target id: _refine_ls.f_calc_precision 268s Target id: _atom_type_scat.dispersion 268s Found explicit loop category alias: s for atom_type_scat 268s Target id: _refine_diff.density_rms 268s Target id: _refln.a_calc 268s Target id: _refln.f_meas 268s Target id: _model_site.adp_matrix_beta 268s Found explicit loop category alias: m for model_site 268s Set sub_subject to atom_site 268s Set sub_subject to space_group_symop 268s Target id: _refln.f_meas_su 268s Target id: _space_group_symop.seitz_matrix 268s Target id: _refine_ls.r_factor_all 268s Target id: _atom_type_scat.cromer_mann_coeffs 268s Found explicit loop category alias: t for atom_type_scat 268s Target id: _geom_contact.distance 268s Found explicit loop category alias: c for geom_contact 268s Found category used as item tag: subscribing 268s Set sub_subject to atom_site 268s Target id: _atom_sites_cartn_transform.mat_11 268s Target id: atom_type 268s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 268s typelist = list() 268s __pyallitems = {'_atom_site.Cartn_y_su', '_atom_site.disorder_assembly', '_atom_site_aniso.B_23_su', '_atom_site.fract_y', '_atom_site_aniso.B_22', '_atom_site.calc_flag', '_atom_site.label_component_6', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_12', '_atom_site.Cartn_x_su', '_atom_site.refinement_flags_occupancy', '_atom_site.Cartn_z', '_atom_site.Cartn_x', '_atom_site.Cartn_y', '_atom_site_aniso.U_13_su', '_atom_site.U_iso_or_equiv', '_atom_site.type_symbol', '_atom_site.calc_attached_atom', '_atom_site.label', '_atom_site.Wyckoff_symbol', '_atom_site.constraints', '_atom_site.chemical_conn_number', '_atom_site.occupancy_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_23', '_atom_site_aniso.U_23_su', '_atom_site_aniso.matrix_B', '_atom_site.fract_x', '_atom_site_aniso.ratio', '_atom_site.fract_xyz', '_atom_site.tensor_beta', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.B_12_su', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22', '_atom_site.description', '_atom_site.fract_y_su', '_atom_site.fract_z_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_11_su', '_atom_site.label_component_2', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_11_su', '_atom_site.restraints', '_atom_site_aniso.U_11', '_atom_site_aniso.U_12_su', '_atom_site.adp_type', '_atom_site_aniso.B_22_su', '_atom_site.occupancy', '_atom_site_aniso.B_13', '_atom_site.label_component_1', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_12', '_atom_site.label_component_4', '_atom_site.disorder_group', '_atom_site.refinement_flags', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_23', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.B_33_su', '_atom_site.fract_x_su', '_atom_site.site_symmetry_order', '_atom_site.B_iso_or_equiv', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_11', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_13', '_atom_site.label_component_3', '_atom_site_aniso.B_33', '_atom_site.fract_z', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_0', '_atom_site_aniso.U_22_su', '_atom_site.label_component_5', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Cartn_z_su', '_atom_site.attached_hydrogens'} 268s print('names in cat = %s' % repr(__pyallitems)) 268s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 268s print('names in cat -> %s' % repr(__pycitems)) 268s if len(__pycitems)==0: 268s __pydummy = ciffile['_atom_site.label'] 268s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 268s print('After category creation, names in cat ->' + repr(__pycitems)) 268s 268s __loop_range1 = range(len(ciffile[__pycitems[0]])) 268s for __pi1 in __loop_range1: 268s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 268s if type not in typelist: 268s typelist = drel_runtime.aug_append(typelist,type) 268s 268s 268s 268s for type in copy(typelist): 268s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 268s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 268s 268s 268s 268s Target id: _cell.volume 268s Found explicit loop category alias: c for cell 268s Target id: model_site 268s Found category used as item tag: subscribing 268s Set sub_subject to atom_type 268s Found category used as item tag: subscribing 268s Set sub_subject to atom_type 268s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 268s atomlist = list() 268s __pyallitems = {'_atom_site.Cartn_y_su', '_atom_site.disorder_assembly', '_atom_site_aniso.B_23_su', '_atom_site.fract_y', '_atom_site_aniso.B_22', '_atom_site.calc_flag', '_atom_site.label_component_6', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_12', '_atom_site.Cartn_x_su', '_atom_site.refinement_flags_occupancy', '_atom_site.Cartn_z', '_atom_site.Cartn_x', '_atom_site.Cartn_y', '_atom_site_aniso.U_13_su', '_atom_site.U_iso_or_equiv', '_atom_site.type_symbol', '_atom_site.calc_attached_atom', '_atom_site.label', '_atom_site.Wyckoff_symbol', '_atom_site.constraints', '_atom_site.chemical_conn_number', '_atom_site.occupancy_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_23', '_atom_site_aniso.U_23_su', '_atom_site_aniso.matrix_B', '_atom_site.fract_x', '_atom_site_aniso.ratio', '_atom_site.fract_xyz', '_atom_site.tensor_beta', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.B_12_su', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22', '_atom_site.description', '_atom_site.fract_y_su', '_atom_site.fract_z_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_11_su', '_atom_site.label_component_2', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_11_su', '_atom_site.restraints', '_atom_site_aniso.U_11', '_atom_site_aniso.U_12_su', '_atom_site.adp_type', '_atom_site_aniso.B_22_su', '_atom_site.occupancy', '_atom_site_aniso.B_13', '_atom_site.label_component_1', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_12', '_atom_site.label_component_4', '_atom_site.disorder_group', '_atom_site.refinement_flags', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_23', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.B_33_su', '_atom_site.fract_x_su', '_atom_site.site_symmetry_order', '_atom_site.B_iso_or_equiv', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_11', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_13', '_atom_site.label_component_3', '_atom_site_aniso.B_33', '_atom_site.fract_z', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_0', '_atom_site_aniso.U_22_su', '_atom_site.label_component_5', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Cartn_z_su', '_atom_site.attached_hydrogens'} 268s print('names in cat = %s' % repr(__pyallitems)) 268s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 268s print('names in cat -> %s' % repr(__pycitems)) 268s if len(__pycitems)==0: 268s __pydummy = ciffile['_atom_site.label'] 268s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 268s print('After category creation, names in cat ->' + repr(__pycitems)) 268s 268s __loop_range1 = range(len(ciffile[__pycitems[0]])) 268s for __pi1 in __loop_range1: 268s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 268s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 268s 268s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 268s 268s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 268s 268s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 268s 268s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 268s 268s 268s molelist = list() 268s dmin = ciffile['_geom.bond_distance_min'] 268s m = 0 268s n = 0 268s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 268s if m1!=0: 268s continue 268s 268s m = drel_runtime.aug_add(m,1) 268s 268s n = drel_runtime.aug_add(n,1) 268s 268s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 268s 268s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 268s 268s while True: 268s connect = "no" 268s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 268s if m2!=m: 268s continue 268s 268s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 268s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 268s __pyallitems = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 268s print('names in cat = %s' % repr(__pyallitems)) 268s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 268s print('names in cat -> %s' % repr(__pycitems)) 268s if len(__pycitems)==0: 268s __pydummy = ciffile['_space_group_symop.id'] 268s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 268s print('After category creation, names in cat ->' + repr(__pycitems)) 268s 268s __loop_range2 = range(len(ciffile[__pycitems[0]])) 268s for ns in __loop_range2: 268s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 268s bxyz,tran = Closest( axyz,a2,ciffile) 268s 268s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 268s 268s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 268s 268s if d>dmin and d %s' % repr(__pycitems)) 268s if len(__pycitems)==0: 268s __pydummy = ciffile['_model_site.label'] 268s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 268s print('After category creation, names in cat ->' + repr(__pycitems)) 268s 268s __loop_range1 = range(len(ciffile[__pycitems[0]])) 268s for __pi1 in __loop_range1: 268s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 268s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 268s 268s __pyallitems = {'_model_site.index', '_model_site.type_symbol', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.radius_contact', '_model_site.adp_matrix_beta'} 268s print('names in cat = %s' % repr(__pyallitems)) 268s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 268s print('names in cat -> %s' % repr(__pycitems)) 268s if len(__pycitems)==0: 268s __pydummy = ciffile['_model_site.label'] 268s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 268s print('After category creation, names in cat ->' + repr(__pycitems)) 268s 268s __loop_range2 = range(len(ciffile[__pycitems[0]])) 268s for __pi2 in __loop_range2: 268s if ciffile["_model_site.symop"][__pi2]!='1_555': 268s continue 268s 268s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 268s 268s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 268s 268s label = ciffile["_model_site.label"][__pi2] 268s 268s __pyallitems = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 268s print('names in cat = %s' % repr(__pyallitems)) 268s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 268s print('names in cat -> %s' % repr(__pycitems)) 268s if len(__pycitems)==0: 268s __pydummy = ciffile['_space_group_symop.id'] 268s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 268s print('After category creation, names in cat ->' + repr(__pycitems)) 268s 268s __loop_range3 = range(len(ciffile[__pycitems[0]])) 268s for ns in __loop_range3: 268s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) 268s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 268s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 268s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 268s tran = list( StarList([i,j,k])) 268s bxyz = drel_runtime.drel_add(axyz,tran) 268s 268s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 268s 268s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 268s 268s if dradc: 268s continue 268s 268s 268s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 268s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 268s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 268s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 268s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 268s 268s 268s 268s 268s 268s 268s 268s 268s 268s 268s 268s 268s Target id: _exptl_crystal.f_000 268s Target id: _geom_hbond.angle_dha 268s Found explicit loop category alias: a for geom_hbond 268s Found category used as item tag: subscribing 268s Set sub_subject to atom_site 268s Target id: _atom_sites_cartn_transform.mat_23 268s Target id: _atom_type.key 268s Target id: _refln.a_meas 268s Target id: _refln.f_calc 268s Target id: _cell.reciprocal_angle_alpha 268s Found explicit loop category alias: c for cell 268s Target id: _refine_diff.density_min 268s Target id: _refln.f_squared_meas 268s Target id: _cell.reciprocal_vector_c 268s Found explicit loop category alias: c for cell 268s Target id: _cell.vector_b 268s Target id: _cell.reciprocal_orthogonal_matrix 268s Target id: _atom_type_scat.dispersion_imag 268s Found explicit loop category alias: q for atom_type_scat 268s Target id: _refln.b_meas 268s Target id: _atom_site.type_symbol 268s Target id: _refln.f_squared_calc 268s Target id: _atom_site.fract_xyz 268s Found explicit loop category alias: a for atom_site 268s Target id: _cell.reciprocal_length_c 268s Target id: _atom_site.tensor_beta 268s Found explicit loop category alias: a for atom_site 268s Target id: _model_site.radius_contact 268s Found explicit loop category alias: m for model_site 268s Found category used as item tag: subscribing 268s Set sub_subject to atom_type 268s Target id: _space_group.crystal_system 268s Target id: _space_group_symop.t 268s Target id: _cell.orthogonal_matrix 268s Found explicit loop category alias: c for cell 268s Target id: _reflns.limit_min 268s Found explicit loop category alias: t for reflns 268s Target id: _cell.reciprocal_metric_tensor 268s Found explicit loop category alias: c for cell 268s Target id: _exptl_crystal_face.hkl 268s Found explicit loop category alias: f for exptl_crystal_face 268s Target id: _atom_sites_fract_transform.matrix 268s Found explicit loop category alias: a for atom_sites_fract_transform 268s Target id: _atom_sites_fract_transform.vector 268s Found explicit loop category alias: t for atom_sites_fract_transform 268s Target id: _cell.reciprocal_angle_beta 268s Found explicit loop category alias: c for cell 268s Target id: _refln.d_spacing 268s Target id: _space_group_symop.id 268s Target id: _refln.intensity_calc 268s Target id: _atom_sites_cartn_transform.mat_12 268s Target id: _refln.phase_calc 268s Target id: geom_angle 268s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 268s dmin = ciffile['_geom.bond_distance_min'] 268s __pyallitems = {'_model_site.index', '_model_site.type_symbol', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.radius_contact', '_model_site.adp_matrix_beta'} 268s print('names in cat = %s' % repr(__pyallitems)) 268s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 268s print('names in cat -> %s' % repr(__pycitems)) 268s if len(__pycitems)==0: 268s __pydummy = ciffile['_model_site.label'] 268s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 268s print('After category creation, names in cat ->' + repr(__pycitems)) 268s 268s __loop_range1 = range(len(ciffile[__pycitems[0]])) 268s for i in __loop_range1: 268s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 268s __pyallitems = {'_model_site.index', '_model_site.type_symbol', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.radius_contact', '_model_site.adp_matrix_beta'} 268s print('names in cat = %s' % repr(__pyallitems)) 268s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 268s print('names in cat -> %s' % repr(__pycitems)) 268s if len(__pycitems)==0: 268s __pydummy = ciffile['_model_site.label'] 268s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 268s print('After category creation, names in cat ->' + repr(__pycitems)) 268s 268s __loop_range2 = range(len(ciffile[__pycitems[0]])) 268s for j in __loop_range2: 268s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 268s continue 268s 268s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 268s 268s d1 = numpy.linalg.norm( v1) 268s 268s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 268s continue 268s 268s 268s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 268s 268s __pyallitems = {'_model_site.index', '_model_site.type_symbol', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.radius_contact', '_model_site.adp_matrix_beta'} 268s print('names in cat = %s' % repr(__pyallitems)) 268s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 268s print('names in cat -> %s' % repr(__pycitems)) 268s if len(__pycitems)==0: 268s __pydummy = ciffile['_model_site.label'] 268s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 268s print('After category creation, names in cat ->' + repr(__pycitems)) 268s 268s __loop_range3 = range(len(ciffile[__pycitems[0]])) 268s __loop_range3 = [a for a in __loop_range3 if a > j] 268s for k in __loop_range3: 268s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 268s continue 268s 268s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 268s 268s d2 = numpy.linalg.norm( v2) 268s 268s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 268s continue 268s 268s 268s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 268s 268s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 268s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 268s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 268s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 268s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 268s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 268s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 268s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 268s 268s 268s 268s 268s 268s 268s 268s 268s Target id: _diffrn_reflns_transf_matrix.tij 268s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 268s Target id: _atom_site_aniso.matrix_b 268s Found explicit loop category alias: a for atom_site_aniso 268s Target id: _atom_type_scat.hi_ang_fox_coeffs 268s Found explicit loop category alias: t for atom_type_scat 268s Target id: _atom_type.number_in_cell 268s Found explicit loop category alias: t for atom_type 268s Target id: _geom_hbond.distance_ha 268s Found explicit loop category alias: g for geom_hbond 268s Found category used as item tag: subscribing 268s Set sub_subject to atom_site 268s Found category used as item tag: subscribing 268s Set sub_subject to atom_site 268s Target id: geom_bond 268s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 268s dmin = ciffile['_geom.bond_distance_min'] 268s __pyallitems = {'_model_site.index', '_model_site.type_symbol', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.radius_contact', '_model_site.adp_matrix_beta'} 268s print('names in cat = %s' % repr(__pyallitems)) 268s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 268s print('names in cat -> %s' % repr(__pycitems)) 268s if len(__pycitems)==0: 268s __pydummy = ciffile['_model_site.label'] 268s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 268s print('After category creation, names in cat ->' + repr(__pycitems)) 268s 268s __loop_range1 = range(len(ciffile[__pycitems[0]])) 268s for i in __loop_range1: 268s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 268s __pyallitems = {'_model_site.index', '_model_site.type_symbol', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.radius_contact', '_model_site.adp_matrix_beta'} 268s print('names in cat = %s' % repr(__pyallitems)) 268s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 268s print('names in cat -> %s' % repr(__pycitems)) 268s if len(__pycitems)==0: 268s __pydummy = ciffile['_model_site.label'] 268s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 268s print('After category creation, names in cat ->' + repr(__pycitems)) 268s 268s __loop_range2 = range(len(ciffile[__pycitems[0]])) 268s for j in __loop_range2: 268s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 268s continue 268s 268s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 268s 268s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 268s continue 268s 268s 268s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 268s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 268s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 268s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 268s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 268s 268s 268s 268s 268s 268s 268s Target id: _model_site.cartn_xyz 268s Found explicit loop category alias: m for model_site 268s Target id: _exptl_crystal.colour 268s Target id: _space_group_symop.rt 268s Target id: _cell.reciprocal_angle_gamma 268s Found explicit loop category alias: c for cell 268s Target id: _atom_sites_cartn_transform.mat_22 268s Target id: _atom_sites_cartn_transform.mat_21 268s Target id: _space_group.multiplicity 268s Target id: _cell.reciprocal_vector_a 268s Found explicit loop category alias: c for cell 268s Target id: geom_torsion 268s Syntax error at position 1410, line 109262 token =, value = 268s Surrounding text: .atom_site_label_1 = m1.label 268s .atom_site_label_2 *= m2.label 268s .atom_site_label_3 = m3.label 268s 268s Syntax error in method for geom_torsion; leaving as is 268s ("", 'SyntaxError()') 268s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 268s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 268s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 268s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 268s ~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 268s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 268s tok = call_errorfunc(self.errorfunc, errtoken, self) 268s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 268s r = errorfunc(token) 268s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 268s raise SyntaxError 268s None 268s Target id: _atom_sites_cartn_transform.mat_32 268s Target id: _diffrn_standard_refln.hkl 268s Found explicit loop category alias: d for diffrn_standard_refln 268s Target id: _refln.b_calc 268s Target id: _cell_measurement_refln.hkl 268s Found explicit loop category alias: c for cell_measurement_refln 268s Target id: _atom_type.radius_contact 268s Target id: _cell.reciprocal_length_a 268s Target id: _model_site.adp_eigen_system 268s Target id: _atom_type_scat.dispersion_real 268s Found explicit loop category alias: q for atom_type_scat 268s Target id: _model_site.radius_bond 268s Found explicit loop category alias: m for model_site 268s Found category used as item tag: subscribing 268s Set sub_subject to atom_type 268s Target id: _model_site.fract_xyz 268s Found explicit loop category alias: m for model_site 268s Found category used as item tag: subscribing 268s Set sub_subject to atom_site 268s Target id: _diffrn_orient_refln.hkl 268s Found explicit loop category alias: a for diffrn_orient_refln 268s Target id: _geom_bond.distance 268s Found explicit loop category alias: b for geom_bond 268s Found category used as item tag: subscribing 268s Set sub_subject to atom_site 268s Target id: _atom_sites_cartn_transform.mat_13 268s Target id: _refine_diff.density_max 268s Target id: _reflns.limit_max 268s Found explicit loop category alias: t for reflns 268s Target id: _cell.convert_uij_to_betaij 268s Found explicit loop category alias: c for cell 268s Target id: _refln.f_squared_meas_su 268s Target id: _atom_site_aniso.type_symbol 268s Target id: _geom_angle.value 268s Found explicit loop category alias: a for geom_angle 268s Found category used as item tag: subscribing 268s Set sub_subject to atom_site 268s Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] 268s Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] 268s Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 268s Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] 268s Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] 268s Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"] 268s Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] 268s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 268s def SymKey (s,ciffile): 268s if s=='.': 268s n = 1 268s 268s else: 268s n = int( s[0]) 268s 268s SymKey = n 268s 268s 268s return SymKey 268s 268s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 268s def Closest (v,w,ciffile): 268s d = numpy.subtract(v,w) 268s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 268s 268s Closest = list( [drel_runtime.drel_add(v,t),t]) 268s 268s 268s return Closest 268s 268s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 268s def AtomType (s,ciffile): 268s m = len( s) 268s n = 1 268s 268s if m>1 and s[1] not in '0123456789': 268s n = 2 268s 268s 268s if m>2 and s[2] in '+-': 268s n = 3 268s 268s 268s if m>3 and s[3] in '+-': 268s n = 4 268s 268s 268s AtomType = s[0:n] 268s 268s 268s return AtomType 268s 268s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 268s def SeitzFromJones (j,ciffile): 268s joneschrs = "123456xyz/,+- " 268s s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') 268s 268s axis = 0 268s 268s sign = 1 268s 268s inum = 0 268s 268s for i in range(0,numpy.subtract(len( j),1)+1,1): 268s c = j[i] 268s if c not in joneschrs: 268s print( 'illegal char in symmetry xyz') 268s 268s 268s if c==' ': 268s continue 268s 268s 268s if c==',': 268s axis = drel_runtime.aug_add(axis,1) 268s inum = 0 268s 268s sign = 1 268s 268s 268s elif c=='+': 268s sign = drel_runtime.drel_dot(+1,1) 268s 268s elif c=='-': 268s sign = drel_runtime.drel_dot(-1,1) 268s 268s elif c=='x': 268s s[axis,0] = sign 268s 268s elif c=='y': 268s s[axis,1] = sign 268s 268s elif c=='z': 268s s[axis,2] = sign 268s 268s else: 268s if inum==0: 268s m = int( c) 268s 268s if inum==1 and c!='/': 268s print( 'illegal num in symmetry xyz') 268s 268s 268s if inum==2: 268s n = int( c) 268s if n==5: 268s print( 'illegal translation in symmetry xyz') 268s 268s 268s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 268s 268s sign = 1 268s 268s 268s 268s inum = drel_runtime.aug_add(inum,1) 268s 268s 268s 268s 268s 268s SeitzFromJones = s 268s 268s 268s return SeitzFromJones 270s . 270s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 270s def Symop (n,t,ciffile): 270s d = drel_runtime.drel_add(t,5) 270s Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) 270s 270s 270s return Symop 270s 270s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 270s def SymLat (s,ciffile): 270s if s[0]==' ': 270s v = StarList([5,5,5]) 270s 270s else: 270s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 270s 270s SymLat = numpy.subtract(v,5) 270s 270s 270s return SymLat 270s 270s Set sub_subject to space_group_symop 270s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 270s def SymEquiv (c,x,ciffile): 270s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 270s SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) 270s 270s 270s return SymEquiv 270s 270s CIF_CORE3.0.06 is a DDLm dictionary 270s Import mode All applied to following frames 270s ['_diffrn_refln.counts_bg_1', '_atom_site_aniso.u_33', '_geom_hbond.atom_site_label_d', '_diffrn_orient_matrix.ub_22', '_atom_site.label_component_6', '_diffrn_standard_refln.index_k', '_atom_site_aniso.b_13', '_atom_type.element_symbol', '_geom_contact.atom_site_label_2', '_diffrn_orient_refln.angle_omega', '_reflns.limit_h_min', '_reflns.limit_l_min', '_exptl_crystal_face.diffr_kappa', '_atom_type_scat.hi_ang_fox_c2', '_diffrn_orient_matrix.ub_31', '_atom_site.cartn_x_su', '_geom_torsion.site_symmetry_4', '_atom_site_aniso.u_33_su', '_atom_type_scat.cromer_mann_b2', '_diffrn_orient_refln.angle_kappa', '_diffrn_refln.counts_total', '_atom_site_aniso.b_23_su', '_cell_measurement_refln.index_k', '_diffrn_reflns_transf_matrix.12', '_diffrn_orient_refln.angle_chi', '_atom_site.cartn_y_su', '_cell.length_a', '_diffrn_refln.index_k', '_atom_site_aniso.u_23_su', '_diffrn_orient_matrix.ub_32', '_diffrn_refln.angle_psi', '_atom_site.label_component_4', '_cell_measurement_refln.index_h', '_atom_site_aniso.b_22', '_cell.angle_gamma_su', '_cell_measurement_refln.index_l', '_geom_torsion.atom_site_label_2', '_exptl_crystal_face.diffr_chi', '_geom_angle.site_symmetry_3', '_diffrn_refln.index_h', '_exptl_crystal_face.diffr_psi', '_geom_angle.site_symmetry_1', '_atom_sites_cartn_transform.vec_2', '_cell.angle_beta', '_atom_sites_fract_transform.mat_22', '_atom_site_aniso.b_11_su', '_atom_sites_fract_transform.mat_13', '_reflns.limit_k_min', '_diffrn_reflns_transf_matrix.13', '_geom_bond.atom_site_label_1', '_diffrn_refln.counts_bg_2', '_diffrn_reflns.limit_l_min', '_atom_site_aniso.u_11', '_atom_sites_cartn_transform.mat_11', '_diffrn_orient_matrix.ub_13', '_diffrn_reflns.limit_l_max', '_atom_sites_fract_transform.mat_11', '_display_colour.blue', '_refln.index_l', '_diffrn_orient_refln.angle_psi', '_atom_sites_fract_transform.mat_23', '_atom_type.atomic_mass', '_atom_sites_fract_transform.mat_31', '_geom_angle.atom_site_label_3', '_atom_site_aniso.b_33', '_atom_site_aniso.b_11', '_diffrn_reflns_transf_matrix.11', '_geom_bond.site_symmetry_1', '_atom_site.fract_y_su', '_geom_torsion.atom_site_label_4', '_reflns.limit_l_max', '_atom_site.fract_z_su', '_diffrn_refln.counts_peak', '_space_group.name_h-m_ref', '_atom_site.label_component_2', '_cell.angle_beta_su', '_atom_site_aniso.u_23', '_geom_torsion.site_symmetry_2', '_diffrn_orient_refln.index_l', '_atom_sites_cartn_transform.mat_33', '_geom_torsion.atom_site_label_3', '_atom_site.label_component_1', '_atom_sites_cartn_transform.mat_31', '_geom_angle.atom_site_label_1', '_diffrn_orient_refln.index_k', '_atom_sites_fract_transform.mat_33', '_atom_site_aniso.u_11_su', '_atom_sites_cartn_transform.mat_23', '_cell.length_b_su', '_exptl_crystal_appearance.hue', '_atom_site.label_component_3', '_geom_bond.atom_site_label_2', '_atom_site.fract_z', '_cell.angle_alpha_su', '_diffrn_orient_matrix.ub_11', '_atom_sites_fract_transform.vec_3', '_display_colour.red', '_diffrn_reflns_transf_matrix.31', '_atom_site.fract_y', '_atom_site_aniso.b_13_su', '_geom_torsion.site_symmetry_3', '_diffrn_reflns.limit_h_min', '_diffrn_standard_refln.index_h', '_cell.angle_gamma', '_atom_site_aniso.u_13_su', '_atom_type_scat.hi_ang_fox_c1', '_diffrn_reflns_transf_matrix.22', '_atom_site.label', '_atom_type.electron_count', '_atom_type_scat.cromer_mann_c', '_diffrn_orient_refln.index_h', '_model_site.symop', '_atom_site_aniso.u_22', '_geom_angle.site_symmetry_2', '_atom_site.fract_x', '_atom_type.atomic_number', '_diffrn_orient_matrix.ub_23', '_atom_site.cartn_z', '_atom_sites_fract_transform.mat_12', '_diffrn_orient_matrix.ub_12', '_atom_type_scat.cromer_mann_b1', '_geom_hbond.site_symmetry_h', '_atom_type.display_colour', '_atom_site_aniso.b_12_su', '_diffrn_refln.angle_phi', '_diffrn_refln.angle_theta', '_reflns.limit_h_max', '_geom_torsion.atom_site_label_1', '_atom_type_scat.hi_ang_fox_c0', '_diffrn_source.target', '_geom_torsion.site_symmetry_1', '_geom_hbond.atom_site_label_h', '_diffrn_reflns_transf_matrix.23', '_atom_type_scat.dispersion_imag_mo', '_diffrn_orient_matrix.ub_33', '_atom_site_aniso.b_23', '_exptl_crystal_face.index_h', '_refln.index_k', '_diffrn_refln.counts_net', '_diffrn_orient_matrix.ub_21', '_atom_site.cartn_x', '_atom_sites_cartn_transform.vec_1', '_cell.angle_alpha', '_atom_type_scat.cromer_mann_b4', '_atom_site.fract_x_su', '_geom_hbond.site_symmetry_d', '_atom_sites_cartn_transform.mat_12', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.cromer_mann_a3', '_cell.length_c', '_reflns.limit_k_max', '_exptl_crystal_face.index_k', '_diffrn_reflns_transf_matrix.21', '_diffrn_refln.angle_kappa', '_atom_site_aniso.b_22_su', '_diffrn_orient_refln.angle_theta', '_cell.length_a_su', '_atom_site_aniso.u_12_su', '_atom_type_scat.cromer_mann_a2', '_geom_contact.site_symmetry_1', '_atom_sites_cartn_transform.vec_3', '_atom_type.radius_bond', '_atom_sites_cartn_transform.mat_22', '_atom_site.cartn_y', '_atom_sites_cartn_transform.mat_21', '_atom_type_scat.dispersion_real_cu', '_atom_sites_fract_transform.mat_32', '_geom_contact.atom_site_label_1', '_geom_hbond.site_symmetry_a', '_atom_site_aniso.b_33_su', '_diffrn_refln.angle_chi', '_atom_sites_cartn_transform.mat_32', '_atom_sites_fract_transform.vec_1', '_cell.length_b', '_atom_site.cartn_z_su', '_atom_type_scat.cromer_mann_b3', '_atom_site_aniso.u_13', '_diffrn_refln.index_l', '_diffrn_reflns_transf_matrix.32', '_atom_site_aniso.b_12', '_atom_sites_fract_transform.vec_2', '_atom_type_scat.hi_ang_fox_c3', '_diffrn_orient_refln.angle_phi', '_geom_contact.site_symmetry_2', '_atom_type_scat.cromer_mann_a1', '_diffrn_reflns.limit_k_min', '_display_colour.green', '_refln.index_h', '_atom_type_scat.dispersion_real_mo', '_diffrn_reflns.limit_h_max', '_geom_hbond.atom_site_label_a', '_diffrn_standard_refln.index_l', '_diffrn_refln.angle_omega', '_exptl_crystal_face.diffr_phi', '_atom_sites_cartn_transform.mat_13', '_exptl_crystal_face.index_l', '_model_site.display_colour', '_atom_site_aniso.u_22_su', '_cell.length_c_su', '_diffrn_reflns.limit_k_max', '_space_group.name_schoenflies', '_atom_type_scat.cromer_mann_a4', '_atom_site.label_component_0', '_atom_site.label_component_5', '_atom_site_aniso.u_12', '_geom_bond.site_symmetry_2', '_display_colour.hue', '_diffrn_reflns_transf_matrix.33', '_atom_sites_fract_transform.mat_21'] 270s TEMPL_ATTR1.4.08 is a DDLm dictionary 270s Import mode All applied to following frames 270s [] 270s Loopable cats:[] 270s Expansion list:{} 270s Expansion cat/obj values: {} 270s Keys for categories{} 270s Added file:///tmp/autopkgtest.Sdh1QQ/build.422/src/dictionaries/templ_attr.cif to cached dictionaries 270s COM_VAL1.4.05 is a DDLm dictionary 270s Import mode All applied to following frames 270s [] 270s Loopable cats:[] 270s Expansion list:{} 270s Expansion cat/obj values: {} 270s Keys for categories{} 270s Added file:///tmp/autopkgtest.Sdh1QQ/build.422/src/dictionaries/templ_enum.cif to cached dictionaries 270s Loopable cats:['diffrn_standard_refln', 'diffrn_radiation_wavelength', 'geom_hbond', 'diffrn_orient_refln', 'atom_site_aniso', 'space_group_wyckoff', 'publ_author', 'diffrn_attenuator', 'refine_ls_class', 'publ_manuscript_incl_extra', 'atom_type', 'model_site', 'audit_link', 'reflns_class', 'display_colour', 'valence_ref', 'journal_index', 'reflns_shell', 'publ_body', 'geom_contact', 'citation_author', 'valence_param', 'diffrn_refln', 'atom_type_scat', 'publ_contact_author', 'space_group_symop', 'diffrn_scale_group', 'geom_angle', 'cell_measurement_refln', 'geom_bond', 'chemical_conn_atom', 'reflns_scale', 'chemical_conn_bond', 'geom_torsion', 'exptl_crystal_face', 'citation', 'refln', 'citation_editor', 'audit_contact_author', 'audit_author', 'atom_site', 'diffrn_reflns_class', 'space_group_generator'] 270s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 270s Expansion cat/obj values: {('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12']} 270s Keys for categories{'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'publ_author': [['_publ_author.name']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'refine_ls_class': [['_refine_ls_class.code']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'model_site': [['_model_site.label', '_model_site.symop']], 'audit_link': [['_audit_link.block_code']], 'reflns_class': [['_reflns_class.code']], 'display_colour': [['_display_colour.hue']], 'valence_ref': [['_valence_ref.id']], 'journal_index': [['_journal_index.id']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'publ_body': [['_publ_body.label']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'valence_param': [['_valence_param.id']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'publ_contact_author': [['_publ_contact_author.name']], 'space_group_symop': [['_space_group_symop.id']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'reflns_scale': [['_reflns_scale.group_code']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'citation': [['_citation.id']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'audit_contact_author': [['_audit_contact_author.name']], 'audit_author': [['_audit_author.name']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'space_group_generator': [['_space_group_generator.key']]} 270s Doing full dictionary initialisation 270s Target id: _diffrn_orient_matrix.ubij 270s Found explicit loop category alias: o for diffrn_orient_matrix 270s Target id: _space_group_symop.r 270s Target id: _refln.sin_theta_over_lambda 270s Found explicit loop category alias: r for refln 270s Target id: _cell.atomic_mass 270s Target id: _cell.metric_tensor 270s Found explicit loop category alias: c for cell 270s Target id: _geom_hbond.distance_da 270s Found explicit loop category alias: g for geom_hbond 270s Found category used as item tag: subscribing 270s Set sub_subject to atom_site 270s Found category used as item tag: subscribing 270s Set sub_subject to atom_site 270s Target id: _display_colour.rgb 270s Found explicit loop category alias: c for display_colour 270s Target id: _atom_site.cartn_xyz 270s Found explicit loop category alias: a for atom_site 270s Target id: _atom_site_aniso.matrix_u 270s Found explicit loop category alias: a for atom_site_aniso 270s Target id: _refln.form_factor_table 270s Found explicit loop category alias: r for refln 270s Target id: _exptl_crystal.density_diffrn 270s Target id: _refine_ls.f_calc_precision 270s Target id: _atom_type_scat.dispersion 270s Found explicit loop category alias: s for atom_type_scat 270s Target id: _refine_diff.density_rms 270s Target id: _refln.a_calc 270s Target id: _refln.f_meas 270s Target id: _model_site.adp_matrix_beta 270s Found explicit loop category alias: m for model_site 270s Set sub_subject to atom_site 270s Set sub_subject to space_group_symop 270s Target id: _refln.f_meas_su 270s Target id: _space_group_symop.seitz_matrix 270s Target id: _refine_ls.r_factor_all 270s Target id: _atom_type_scat.cromer_mann_coeffs 270s Found explicit loop category alias: t for atom_type_scat 270s Target id: _geom_contact.distance 270s Found explicit loop category alias: c for geom_contact 270s Found category used as item tag: subscribing 270s Set sub_subject to atom_site 270s Target id: _atom_sites_cartn_transform.mat_11 270s Target id: atom_type 270s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 270s typelist = list() 270s __pyallitems = {'_atom_site.Cartn_y_su', '_atom_site.disorder_assembly', '_atom_site_aniso.B_23_su', '_atom_site.fract_y', '_atom_site_aniso.B_22', '_atom_site.calc_flag', '_atom_site.label_component_6', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_12', '_atom_site.Cartn_x_su', '_atom_site.refinement_flags_occupancy', '_atom_site.Cartn_z', '_atom_site.Cartn_x', '_atom_site.Cartn_y', '_atom_site_aniso.U_13_su', '_atom_site.U_iso_or_equiv', '_atom_site.type_symbol', '_atom_site.calc_attached_atom', '_atom_site.label', '_atom_site.Wyckoff_symbol', '_atom_site.constraints', '_atom_site.chemical_conn_number', '_atom_site.occupancy_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_23', '_atom_site_aniso.U_23_su', '_atom_site_aniso.matrix_B', '_atom_site.fract_x', '_atom_site_aniso.ratio', '_atom_site.fract_xyz', '_atom_site.tensor_beta', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.B_12_su', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22', '_atom_site.description', '_atom_site.fract_y_su', '_atom_site.fract_z_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_11_su', '_atom_site.label_component_2', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_11_su', '_atom_site.restraints', '_atom_site_aniso.U_11', '_atom_site_aniso.U_12_su', '_atom_site.adp_type', '_atom_site_aniso.B_22_su', '_atom_site.occupancy', '_atom_site_aniso.B_13', '_atom_site.label_component_1', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_12', '_atom_site.label_component_4', '_atom_site.disorder_group', '_atom_site.refinement_flags', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_23', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.B_33_su', '_atom_site.fract_x_su', '_atom_site.site_symmetry_order', '_atom_site.B_iso_or_equiv', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_11', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_13', '_atom_site.label_component_3', '_atom_site_aniso.B_33', '_atom_site.fract_z', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_0', '_atom_site_aniso.U_22_su', '_atom_site.label_component_5', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Cartn_z_su', '_atom_site.attached_hydrogens'} 270s print('names in cat = %s' % repr(__pyallitems)) 270s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 270s print('names in cat -> %s' % repr(__pycitems)) 270s if len(__pycitems)==0: 270s __pydummy = ciffile['_atom_site.label'] 270s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 270s print('After category creation, names in cat ->' + repr(__pycitems)) 270s 270s __loop_range1 = range(len(ciffile[__pycitems[0]])) 270s for __pi1 in __loop_range1: 270s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 270s if type not in typelist: 270s typelist = drel_runtime.aug_append(typelist,type) 270s 270s 270s 270s for type in copy(typelist): 270s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 270s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 270s 270s 270s 270s Target id: _cell.volume 270s Found explicit loop category alias: c for cell 270s Target id: model_site 270s Found category used as item tag: subscribing 270s Set sub_subject to atom_type 270s Found category used as item tag: subscribing 270s Set sub_subject to atom_type 270s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 270s atomlist = list() 270s __pyallitems = {'_atom_site.Cartn_y_su', '_atom_site.disorder_assembly', '_atom_site_aniso.B_23_su', '_atom_site.fract_y', '_atom_site_aniso.B_22', '_atom_site.calc_flag', '_atom_site.label_component_6', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_12', '_atom_site.Cartn_x_su', '_atom_site.refinement_flags_occupancy', '_atom_site.Cartn_z', '_atom_site.Cartn_x', '_atom_site.Cartn_y', '_atom_site_aniso.U_13_su', '_atom_site.U_iso_or_equiv', '_atom_site.type_symbol', '_atom_site.calc_attached_atom', '_atom_site.label', '_atom_site.Wyckoff_symbol', '_atom_site.constraints', '_atom_site.chemical_conn_number', '_atom_site.occupancy_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_23', '_atom_site_aniso.U_23_su', '_atom_site_aniso.matrix_B', '_atom_site.fract_x', '_atom_site_aniso.ratio', '_atom_site.fract_xyz', '_atom_site.tensor_beta', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.B_12_su', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22', '_atom_site.description', '_atom_site.fract_y_su', '_atom_site.fract_z_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_11_su', '_atom_site.label_component_2', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_11_su', '_atom_site.restraints', '_atom_site_aniso.U_11', '_atom_site_aniso.U_12_su', '_atom_site.adp_type', '_atom_site_aniso.B_22_su', '_atom_site.occupancy', '_atom_site_aniso.B_13', '_atom_site.label_component_1', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_12', '_atom_site.label_component_4', '_atom_site.disorder_group', '_atom_site.refinement_flags', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_23', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.B_33_su', '_atom_site.fract_x_su', '_atom_site.site_symmetry_order', '_atom_site.B_iso_or_equiv', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_11', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_13', '_atom_site.label_component_3', '_atom_site_aniso.B_33', '_atom_site.fract_z', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_0', '_atom_site_aniso.U_22_su', '_atom_site.label_component_5', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Cartn_z_su', '_atom_site.attached_hydrogens'} 270s print('names in cat = %s' % repr(__pyallitems)) 270s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 270s print('names in cat -> %s' % repr(__pycitems)) 270s if len(__pycitems)==0: 270s __pydummy = ciffile['_atom_site.label'] 270s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 270s print('After category creation, names in cat ->' + repr(__pycitems)) 270s 270s __loop_range1 = range(len(ciffile[__pycitems[0]])) 270s for __pi1 in __loop_range1: 270s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 270s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 270s 270s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 270s 270s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 270s 270s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 270s 270s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 270s 270s 270s molelist = list() 270s dmin = ciffile['_geom.bond_distance_min'] 270s m = 0 270s n = 0 270s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 270s if m1!=0: 270s continue 270s 270s m = drel_runtime.aug_add(m,1) 270s 270s n = drel_runtime.aug_add(n,1) 270s 270s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 270s 270s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 270s 270s while True: 270s connect = "no" 270s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 270s if m2!=m: 270s continue 270s 270s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 270s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 270s __pyallitems = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 270s print('names in cat = %s' % repr(__pyallitems)) 270s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 270s print('names in cat -> %s' % repr(__pycitems)) 270s if len(__pycitems)==0: 270s __pydummy = ciffile['_space_group_symop.id'] 270s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 270s print('After category creation, names in cat ->' + repr(__pycitems)) 270s 270s __loop_range2 = range(len(ciffile[__pycitems[0]])) 270s for ns in __loop_range2: 270s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 270s bxyz,tran = Closest( axyz,a2,ciffile) 270s 270s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 270s 270s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 270s 270s if d>dmin and d %s' % repr(__pycitems)) 270s if len(__pycitems)==0: 270s __pydummy = ciffile['_model_site.label'] 270s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 270s print('After category creation, names in cat ->' + repr(__pycitems)) 270s 270s __loop_range1 = range(len(ciffile[__pycitems[0]])) 270s for __pi1 in __loop_range1: 270s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 270s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 270s 270s __pyallitems = {'_model_site.index', '_model_site.type_symbol', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.radius_contact', '_model_site.adp_matrix_beta'} 270s print('names in cat = %s' % repr(__pyallitems)) 270s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 270s print('names in cat -> %s' % repr(__pycitems)) 270s if len(__pycitems)==0: 270s __pydummy = ciffile['_model_site.label'] 270s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 270s print('After category creation, names in cat ->' + repr(__pycitems)) 270s 270s __loop_range2 = range(len(ciffile[__pycitems[0]])) 270s for __pi2 in __loop_range2: 270s if ciffile["_model_site.symop"][__pi2]!='1_555': 270s continue 270s 270s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 270s 270s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 270s 270s label = ciffile["_model_site.label"][__pi2] 270s 270s __pyallitems = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 270s print('names in cat = %s' % repr(__pyallitems)) 270s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 270s print('names in cat -> %s' % repr(__pycitems)) 270s if len(__pycitems)==0: 270s __pydummy = ciffile['_space_group_symop.id'] 270s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 270s print('After category creation, names in cat ->' + repr(__pycitems)) 270s 270s __loop_range3 = range(len(ciffile[__pycitems[0]])) 270s for ns in __loop_range3: 270s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) 270s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 270s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 270s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 270s tran = list( StarList([i,j,k])) 270s bxyz = drel_runtime.drel_add(axyz,tran) 270s 270s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 270s 270s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 270s 270s if dradc: 270s continue 270s 270s 270s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 270s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 270s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 270s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 270s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 270s 270s 270s 270s 270s 270s 270s 270s 270s 270s 270s 270s 270s Target id: _exptl_crystal.f_000 270s Target id: _geom_hbond.angle_dha 270s Found explicit loop category alias: a for geom_hbond 270s Found category used as item tag: subscribing 270s Set sub_subject to atom_site 270s Target id: _atom_sites_cartn_transform.mat_23 270s Target id: _atom_type.key 270s Target id: _refln.a_meas 270s Target id: _refln.f_calc 270s Target id: _cell.reciprocal_angle_alpha 270s Found explicit loop category alias: c for cell 270s Target id: _refine_diff.density_min 270s Target id: _refln.f_squared_meas 270s Target id: _cell.reciprocal_vector_c 270s Found explicit loop category alias: c for cell 270s Target id: _cell.vector_b 270s Target id: _cell.reciprocal_orthogonal_matrix 270s Target id: _atom_type_scat.dispersion_imag 270s Found explicit loop category alias: q for atom_type_scat 270s Target id: _refln.b_meas 270s Target id: _atom_site.type_symbol 270s Target id: _refln.f_squared_calc 270s Target id: _atom_site.fract_xyz 270s Found explicit loop category alias: a for atom_site 270s Target id: _cell.reciprocal_length_c 270s Target id: _atom_site.tensor_beta 270s Found explicit loop category alias: a for atom_site 270s Target id: _model_site.radius_contact 270s Found explicit loop category alias: m for model_site 270s Found category used as item tag: subscribing 270s Set sub_subject to atom_type 270s Target id: _space_group.crystal_system 270s Target id: _space_group_symop.t 270s Target id: _cell.orthogonal_matrix 270s Found explicit loop category alias: c for cell 270s Target id: _reflns.limit_min 270s Found explicit loop category alias: t for reflns 270s Target id: _cell.reciprocal_metric_tensor 270s Found explicit loop category alias: c for cell 270s Target id: _exptl_crystal_face.hkl 270s Found explicit loop category alias: f for exptl_crystal_face 270s Target id: _atom_sites_fract_transform.matrix 270s Found explicit loop category alias: a for atom_sites_fract_transform 270s Target id: _atom_sites_fract_transform.vector 270s Found explicit loop category alias: t for atom_sites_fract_transform 270s Target id: _cell.reciprocal_angle_beta 270s Found explicit loop category alias: c for cell 270s Target id: _refln.d_spacing 270s Target id: _space_group_symop.id 270s Target id: _refln.intensity_calc 270s Target id: _atom_sites_cartn_transform.mat_12 270s Target id: _refln.phase_calc 270s Target id: geom_angle 270s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 270s dmin = ciffile['_geom.bond_distance_min'] 270s __pyallitems = {'_model_site.index', '_model_site.type_symbol', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.radius_contact', '_model_site.adp_matrix_beta'} 270s print('names in cat = %s' % repr(__pyallitems)) 270s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 270s print('names in cat -> %s' % repr(__pycitems)) 270s if len(__pycitems)==0: 270s __pydummy = ciffile['_model_site.label'] 270s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 270s print('After category creation, names in cat ->' + repr(__pycitems)) 270s 270s __loop_range1 = range(len(ciffile[__pycitems[0]])) 270s for i in __loop_range1: 270s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 270s __pyallitems = {'_model_site.index', '_model_site.type_symbol', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.radius_contact', '_model_site.adp_matrix_beta'} 270s print('names in cat = %s' % repr(__pyallitems)) 270s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 270s print('names in cat -> %s' % repr(__pycitems)) 270s if len(__pycitems)==0: 270s __pydummy = ciffile['_model_site.label'] 270s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 270s print('After category creation, names in cat ->' + repr(__pycitems)) 270s 270s __loop_range2 = range(len(ciffile[__pycitems[0]])) 270s for j in __loop_range2: 270s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 270s continue 270s 270s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 270s 270s d1 = numpy.linalg.norm( v1) 270s 270s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 270s continue 270s 270s 270s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 270s 270s __pyallitems = {'_model_site.index', '_model_site.type_symbol', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.radius_contact', '_model_site.adp_matrix_beta'} 270s print('names in cat = %s' % repr(__pyallitems)) 270s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 270s print('names in cat -> %s' % repr(__pycitems)) 270s if len(__pycitems)==0: 270s __pydummy = ciffile['_model_site.label'] 270s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 270s print('After category creation, names in cat ->' + repr(__pycitems)) 270s 270s __loop_range3 = range(len(ciffile[__pycitems[0]])) 270s __loop_range3 = [a for a in __loop_range3 if a > j] 270s for k in __loop_range3: 270s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 270s continue 270s 270s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 270s 270s d2 = numpy.linalg.norm( v2) 270s 270s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 270s continue 270s 270s 270s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 270s 270s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 270s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 270s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 270s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 270s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 270s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 270s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 270s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 270s 270s 270s 270s 270s 270s 270s 270s 270s Target id: _diffrn_reflns_transf_matrix.tij 270s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 270s Target id: _atom_site_aniso.matrix_b 270s Found explicit loop category alias: a for atom_site_aniso 270s Target id: _atom_type_scat.hi_ang_fox_coeffs 270s Found explicit loop category alias: t for atom_type_scat 270s Target id: _atom_type.number_in_cell 270s Found explicit loop category alias: t for atom_type 270s Target id: _geom_hbond.distance_ha 270s Found explicit loop category alias: g for geom_hbond 270s Found category used as item tag: subscribing 270s Set sub_subject to atom_site 270s Found category used as item tag: subscribing 270s Set sub_subject to atom_site 270s Target id: geom_bond 270s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 270s dmin = ciffile['_geom.bond_distance_min'] 270s __pyallitems = {'_model_site.index', '_model_site.type_symbol', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.radius_contact', '_model_site.adp_matrix_beta'} 270s print('names in cat = %s' % repr(__pyallitems)) 270s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 270s print('names in cat -> %s' % repr(__pycitems)) 270s if len(__pycitems)==0: 270s __pydummy = ciffile['_model_site.label'] 270s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 270s print('After category creation, names in cat ->' + repr(__pycitems)) 270s 270s __loop_range1 = range(len(ciffile[__pycitems[0]])) 270s for i in __loop_range1: 270s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 270s __pyallitems = {'_model_site.index', '_model_site.type_symbol', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.radius_contact', '_model_site.adp_matrix_beta'} 270s print('names in cat = %s' % repr(__pyallitems)) 270s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 270s print('names in cat -> %s' % repr(__pycitems)) 270s if len(__pycitems)==0: 270s __pydummy = ciffile['_model_site.label'] 270s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 270s print('After category creation, names in cat ->' + repr(__pycitems)) 270s 270s __loop_range2 = range(len(ciffile[__pycitems[0]])) 270s for j in __loop_range2: 270s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 270s continue 270s 270s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 270s 270s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 270s continue 270s 270s 270s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 270s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 270s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 270s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 270s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 270s 270s 270s 270s 270s 270s 270s Target id: _model_site.cartn_xyz 270s Found explicit loop category alias: m for model_site 270s Target id: _exptl_crystal.colour 270s Target id: _space_group_symop.rt 270s Target id: _cell.reciprocal_angle_gamma 270s Found explicit loop category alias: c for cell 270s Target id: _atom_sites_cartn_transform.mat_22 270s Target id: _atom_sites_cartn_transform.mat_21 270s Target id: _space_group.multiplicity 270s Target id: _cell.reciprocal_vector_a 270s Found explicit loop category alias: c for cell 270s Target id: geom_torsion 270s Syntax error at position 1410, line 115316 token =, value = 270s Surrounding text: .atom_site_label_1 = m1.label 270s .atom_site_label_2 *= m2.label 270s .atom_site_label_3 = m3.label 270s 270s Syntax error in method for geom_torsion; leaving as is 270s ("", 'SyntaxError()') 270s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 270s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 270s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 270s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 270s ~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 270s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 270s tok = call_errorfunc(self.errorfunc, errtoken, self) 270s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 270s r = errorfunc(token) 270s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 270s raise SyntaxError 270s None 270s Target id: _atom_sites_cartn_transform.mat_32 270s Target id: _diffrn_standard_refln.hkl 270s Found explicit loop category alias: d for diffrn_standard_refln 270s Target id: _refln.b_calc 270s Target id: _cell_measurement_refln.hkl 270s Found explicit loop category alias: c for cell_measurement_refln 270s Target id: _atom_type.radius_contact 270s Target id: _cell.reciprocal_length_a 270s Target id: _model_site.adp_eigen_system 270s Target id: _atom_type_scat.dispersion_real 270s Found explicit loop category alias: q for atom_type_scat 270s Target id: _model_site.radius_bond 270s Found explicit loop category alias: m for model_site 270s Found category used as item tag: subscribing 270s Set sub_subject to atom_type 270s Target id: _model_site.fract_xyz 270s Found explicit loop category alias: m for model_site 270s Found category used as item tag: subscribing 270s Set sub_subject to atom_site 270s Target id: _diffrn_orient_refln.hkl 270s Found explicit loop category alias: a for diffrn_orient_refln 270s Target id: _geom_bond.distance 270s Found explicit loop category alias: b for geom_bond 270s Found category used as item tag: subscribing 270s Set sub_subject to atom_site 270s Target id: _atom_sites_cartn_transform.mat_13 270s Target id: _refine_diff.density_max 270s Target id: _reflns.limit_max 270s Found explicit loop category alias: t for reflns 270s Target id: _cell.convert_uij_to_betaij 270s Found explicit loop category alias: c for cell 270s Target id: _refln.f_squared_meas_su 270s Target id: _atom_site_aniso.type_symbol 270s Target id: _geom_angle.value 270s Found explicit loop category alias: a for geom_angle 270s Found category used as item tag: subscribing 270s Set sub_subject to atom_site 270s Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] 270s Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] 270s Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 270s Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] 270s Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] 270s Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"] 270s Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] 270s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 270s def SymKey (s,ciffile): 270s if s=='.': 270s n = 1 270s 270s else: 270s n = int( s[0]) 270s 270s SymKey = n 270s 270s 270s return SymKey 270s 270s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 270s def Closest (v,w,ciffile): 270s d = numpy.subtract(v,w) 270s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 270s 270s Closest = list( [drel_runtime.drel_add(v,t),t]) 270s 270s 270s return Closest 270s 270s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 270s def AtomType (s,ciffile): 270s m = len( s) 270s n = 1 270s 270s if m>1 and s[1] not in '0123456789': 270s n = 2 270s 270s 270s if m>2 and s[2] in '+-': 270s n = 3 270s 270s 270s if m>3 and s[3] in '+-': 270s n = 4 270s 270s 270s AtomType = s[0:n] 270s 270s 270s return AtomType 270s 270s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 270s def SeitzFromJones (j,ciffile): 270s joneschrs = "123456xyz/,+- " 270s s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') 270s 270s axis = 0 270s 270s sign = 1 270s 270s inum = 0 270s 270s for i in range(0,numpy.subtract(len( j),1)+1,1): 270s c = j[i] 270s if c not in joneschrs: 270s print( 'illegal char in symmetry xyz') 270s 270s 270s if c==' ': 270s continue 270s 270s 270s if c==',': 270s axis = drel_runtime.aug_add(axis,1) 270s inum = 0 270s 270s sign = 1 270s 270s 270s elif c=='+': 270s sign = drel_runtime.drel_dot(+1,1) 270s 270s elif c=='-': 270s sign = drel_runtime.drel_dot(-1,1) 270s 270s elif c=='x': 270s s[axis,0] = sign 270s 270s elif c=='y': 270s s[axis,1] = sign 270s 270s elif c=='z': 270s s[axis,2] = sign 270s 270s else: 270s if inum==0: 270s m = int( c) 270s 270s if inum==1 and c!='/': 270s print( 'illegal num in symmetry xyz') 270s 270s 270s if inum==2: 270s n = int( c) 270s if n==5: 270s print( 'illegal translation in symmetry xyz') 270s 270s 270s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 270s 270s sign = 1 270s 270s 270s 270s inum = drel_runtime.aug_add(inum,1) 270s 270s 270s 270s 270s 270s SeitzFromJones = s 270s 270s 270s return SeitzFromJones 271s . 271s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 271s def Symop (n,t,ciffile): 271s d = drel_runtime.drel_add(t,5) 271s Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) 271s 271s 271s return Symop 271s 271s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 271s def SymLat (s,ciffile): 271s if s[0]==' ': 271s v = StarList([5,5,5]) 271s 271s else: 271s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 271s 271s SymLat = numpy.subtract(v,5) 271s 271s 271s return SymLat 271s 271s Set sub_subject to space_group_symop 271s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 271s def SymEquiv (c,x,ciffile): 271s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 271s SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) 271s 271s 271s return SymEquiv 271s 271s CIF_CORE3.0.06 is a DDLm dictionary 271s Import mode All applied to following frames 271s ['_diffrn_refln.counts_bg_1', '_atom_site_aniso.u_33', '_geom_hbond.atom_site_label_d', '_diffrn_orient_matrix.ub_22', '_atom_site.label_component_6', '_diffrn_standard_refln.index_k', '_atom_site_aniso.b_13', '_atom_type.element_symbol', '_geom_contact.atom_site_label_2', '_diffrn_orient_refln.angle_omega', '_reflns.limit_h_min', '_reflns.limit_l_min', '_exptl_crystal_face.diffr_kappa', '_atom_type_scat.hi_ang_fox_c2', '_diffrn_orient_matrix.ub_31', '_atom_site.cartn_x_su', '_geom_torsion.site_symmetry_4', '_atom_site_aniso.u_33_su', '_atom_type_scat.cromer_mann_b2', '_diffrn_orient_refln.angle_kappa', '_diffrn_refln.counts_total', '_atom_site_aniso.b_23_su', '_cell_measurement_refln.index_k', '_diffrn_reflns_transf_matrix.12', '_diffrn_orient_refln.angle_chi', '_atom_site.cartn_y_su', '_cell.length_a', '_diffrn_refln.index_k', '_atom_site_aniso.u_23_su', '_diffrn_orient_matrix.ub_32', '_diffrn_refln.angle_psi', '_atom_site.label_component_4', '_cell_measurement_refln.index_h', '_atom_site_aniso.b_22', '_cell.angle_gamma_su', '_cell_measurement_refln.index_l', '_geom_torsion.atom_site_label_2', '_exptl_crystal_face.diffr_chi', '_geom_angle.site_symmetry_3', '_diffrn_refln.index_h', '_exptl_crystal_face.diffr_psi', '_geom_angle.site_symmetry_1', '_atom_sites_cartn_transform.vec_2', '_cell.angle_beta', '_atom_sites_fract_transform.mat_22', '_atom_site_aniso.b_11_su', '_atom_sites_fract_transform.mat_13', '_reflns.limit_k_min', '_diffrn_reflns_transf_matrix.13', '_geom_bond.atom_site_label_1', '_diffrn_refln.counts_bg_2', '_diffrn_reflns.limit_l_min', '_atom_site_aniso.u_11', '_atom_sites_cartn_transform.mat_11', '_diffrn_orient_matrix.ub_13', '_diffrn_reflns.limit_l_max', '_atom_sites_fract_transform.mat_11', '_display_colour.blue', '_refln.index_l', '_diffrn_orient_refln.angle_psi', '_atom_sites_fract_transform.mat_23', '_atom_type.atomic_mass', '_atom_sites_fract_transform.mat_31', '_geom_angle.atom_site_label_3', '_atom_site_aniso.b_33', '_atom_site_aniso.b_11', '_diffrn_reflns_transf_matrix.11', '_geom_bond.site_symmetry_1', '_atom_site.fract_y_su', '_geom_torsion.atom_site_label_4', '_reflns.limit_l_max', '_atom_site.fract_z_su', '_diffrn_refln.counts_peak', '_space_group.name_h-m_ref', '_atom_site.label_component_2', '_cell.angle_beta_su', '_atom_site_aniso.u_23', '_geom_torsion.site_symmetry_2', '_diffrn_orient_refln.index_l', '_atom_sites_cartn_transform.mat_33', '_geom_torsion.atom_site_label_3', '_atom_site.label_component_1', '_atom_sites_cartn_transform.mat_31', '_geom_angle.atom_site_label_1', '_diffrn_orient_refln.index_k', '_atom_sites_fract_transform.mat_33', '_atom_site_aniso.u_11_su', '_atom_sites_cartn_transform.mat_23', '_cell.length_b_su', '_exptl_crystal_appearance.hue', '_atom_site.label_component_3', '_geom_bond.atom_site_label_2', '_atom_site.fract_z', '_cell.angle_alpha_su', '_diffrn_orient_matrix.ub_11', '_atom_sites_fract_transform.vec_3', '_display_colour.red', '_diffrn_reflns_transf_matrix.31', '_atom_site.fract_y', '_atom_site_aniso.b_13_su', '_geom_torsion.site_symmetry_3', '_diffrn_reflns.limit_h_min', '_diffrn_standard_refln.index_h', '_cell.angle_gamma', '_atom_site_aniso.u_13_su', '_atom_type_scat.hi_ang_fox_c1', '_diffrn_reflns_transf_matrix.22', '_atom_site.label', '_atom_type.electron_count', '_atom_type_scat.cromer_mann_c', '_diffrn_orient_refln.index_h', '_model_site.symop', '_atom_site_aniso.u_22', '_geom_angle.site_symmetry_2', '_atom_site.fract_x', '_atom_type.atomic_number', '_diffrn_orient_matrix.ub_23', '_atom_site.cartn_z', '_atom_sites_fract_transform.mat_12', '_diffrn_orient_matrix.ub_12', '_atom_type_scat.cromer_mann_b1', '_geom_hbond.site_symmetry_h', '_atom_type.display_colour', '_atom_site_aniso.b_12_su', '_diffrn_refln.angle_phi', '_diffrn_refln.angle_theta', '_reflns.limit_h_max', '_geom_torsion.atom_site_label_1', '_atom_type_scat.hi_ang_fox_c0', '_diffrn_source.target', '_geom_torsion.site_symmetry_1', '_geom_hbond.atom_site_label_h', '_diffrn_reflns_transf_matrix.23', '_atom_type_scat.dispersion_imag_mo', '_diffrn_orient_matrix.ub_33', '_atom_site_aniso.b_23', '_exptl_crystal_face.index_h', '_refln.index_k', '_diffrn_refln.counts_net', '_diffrn_orient_matrix.ub_21', '_atom_site.cartn_x', '_atom_sites_cartn_transform.vec_1', '_cell.angle_alpha', '_atom_type_scat.cromer_mann_b4', '_atom_site.fract_x_su', '_geom_hbond.site_symmetry_d', '_atom_sites_cartn_transform.mat_12', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.cromer_mann_a3', '_cell.length_c', '_reflns.limit_k_max', '_exptl_crystal_face.index_k', '_diffrn_reflns_transf_matrix.21', '_diffrn_refln.angle_kappa', '_atom_site_aniso.b_22_su', '_diffrn_orient_refln.angle_theta', '_cell.length_a_su', '_atom_site_aniso.u_12_su', '_atom_type_scat.cromer_mann_a2', '_geom_contact.site_symmetry_1', '_atom_sites_cartn_transform.vec_3', '_atom_type.radius_bond', '_atom_sites_cartn_transform.mat_22', '_atom_site.cartn_y', '_atom_sites_cartn_transform.mat_21', '_atom_type_scat.dispersion_real_cu', '_atom_sites_fract_transform.mat_32', '_geom_contact.atom_site_label_1', '_geom_hbond.site_symmetry_a', '_atom_site_aniso.b_33_su', '_diffrn_refln.angle_chi', '_atom_sites_cartn_transform.mat_32', '_atom_sites_fract_transform.vec_1', '_cell.length_b', '_atom_site.cartn_z_su', '_atom_type_scat.cromer_mann_b3', '_atom_site_aniso.u_13', '_diffrn_refln.index_l', '_diffrn_reflns_transf_matrix.32', '_atom_site_aniso.b_12', '_atom_sites_fract_transform.vec_2', '_atom_type_scat.hi_ang_fox_c3', '_diffrn_orient_refln.angle_phi', '_geom_contact.site_symmetry_2', '_atom_type_scat.cromer_mann_a1', '_diffrn_reflns.limit_k_min', '_display_colour.green', '_refln.index_h', '_atom_type_scat.dispersion_real_mo', '_diffrn_reflns.limit_h_max', '_geom_hbond.atom_site_label_a', '_diffrn_standard_refln.index_l', '_diffrn_refln.angle_omega', '_exptl_crystal_face.diffr_phi', '_atom_sites_cartn_transform.mat_13', '_exptl_crystal_face.index_l', '_model_site.display_colour', '_atom_site_aniso.u_22_su', '_cell.length_c_su', '_diffrn_reflns.limit_k_max', '_space_group.name_schoenflies', '_atom_type_scat.cromer_mann_a4', '_atom_site.label_component_0', '_atom_site.label_component_5', '_atom_site_aniso.u_12', '_geom_bond.site_symmetry_2', '_display_colour.hue', '_diffrn_reflns_transf_matrix.33', '_atom_sites_fract_transform.mat_21'] 271s TEMPL_ATTR1.4.08 is a DDLm dictionary 271s Import mode All applied to following frames 271s [] 271s Loopable cats:[] 271s Expansion list:{} 271s Expansion cat/obj values: {} 271s Keys for categories{} 271s Added file:///tmp/autopkgtest.Sdh1QQ/build.422/src/dictionaries/templ_attr.cif to cached dictionaries 271s COM_VAL1.4.05 is a DDLm dictionary 271s Import mode All applied to following frames 271s [] 271s Loopable cats:[] 271s Expansion list:{} 271s Expansion cat/obj values: {} 271s Keys for categories{} 271s Added file:///tmp/autopkgtest.Sdh1QQ/build.422/src/dictionaries/templ_enum.cif to cached dictionaries 272s Loopable cats:['diffrn_standard_refln', 'diffrn_radiation_wavelength', 'geom_hbond', 'diffrn_orient_refln', 'atom_site_aniso', 'space_group_wyckoff', 'publ_author', 'diffrn_attenuator', 'refine_ls_class', 'publ_manuscript_incl_extra', 'atom_type', 'model_site', 'audit_link', 'reflns_class', 'display_colour', 'valence_ref', 'journal_index', 'reflns_shell', 'publ_body', 'geom_contact', 'citation_author', 'valence_param', 'diffrn_refln', 'atom_type_scat', 'publ_contact_author', 'space_group_symop', 'diffrn_scale_group', 'geom_angle', 'cell_measurement_refln', 'geom_bond', 'chemical_conn_atom', 'reflns_scale', 'chemical_conn_bond', 'geom_torsion', 'exptl_crystal_face', 'citation', 'refln', 'citation_editor', 'audit_contact_author', 'audit_author', 'atom_site', 'diffrn_reflns_class', 'space_group_generator'] 272s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 272s Expansion cat/obj values: {('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12']} 272s Keys for categories{'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'publ_author': [['_publ_author.name']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'refine_ls_class': [['_refine_ls_class.code']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'model_site': [['_model_site.label', '_model_site.symop']], 'audit_link': [['_audit_link.block_code']], 'reflns_class': [['_reflns_class.code']], 'display_colour': [['_display_colour.hue']], 'valence_ref': [['_valence_ref.id']], 'journal_index': [['_journal_index.id']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'publ_body': [['_publ_body.label']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'valence_param': [['_valence_param.id']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'publ_contact_author': [['_publ_contact_author.name']], 'space_group_symop': [['_space_group_symop.id']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'reflns_scale': [['_reflns_scale.group_code']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'citation': [['_citation.id']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'audit_contact_author': [['_audit_contact_author.name']], 'audit_author': [['_audit_author.name']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'space_group_generator': [['_space_group_generator.key']]} 272s Doing full dictionary initialisation 272s Target id: _diffrn_orient_matrix.ubij 272s Found explicit loop category alias: o for diffrn_orient_matrix 272s Target id: _space_group_symop.r 272s Target id: _refln.sin_theta_over_lambda 272s Found explicit loop category alias: r for refln 272s Target id: _cell.atomic_mass 272s Target id: _cell.metric_tensor 272s Found explicit loop category alias: c for cell 272s Target id: _geom_hbond.distance_da 272s Found explicit loop category alias: g for geom_hbond 272s Found category used as item tag: subscribing 272s Set sub_subject to atom_site 272s Found category used as item tag: subscribing 272s Set sub_subject to atom_site 272s Target id: _display_colour.rgb 272s Found explicit loop category alias: c for display_colour 272s Target id: _atom_site.cartn_xyz 272s Found explicit loop category alias: a for atom_site 272s Target id: _atom_site_aniso.matrix_u 272s Found explicit loop category alias: a for atom_site_aniso 272s Target id: _refln.form_factor_table 272s Found explicit loop category alias: r for refln 272s Target id: _exptl_crystal.density_diffrn 272s Target id: _refine_ls.f_calc_precision 272s Target id: _atom_type_scat.dispersion 272s Found explicit loop category alias: s for atom_type_scat 272s Target id: _refine_diff.density_rms 272s Target id: _refln.a_calc 272s Target id: _refln.f_meas 272s Target id: _model_site.adp_matrix_beta 272s Found explicit loop category alias: m for model_site 272s Set sub_subject to atom_site 272s Set sub_subject to space_group_symop 272s Target id: _refln.f_meas_su 272s Target id: _space_group_symop.seitz_matrix 272s Target id: _refine_ls.r_factor_all 272s Target id: _atom_type_scat.cromer_mann_coeffs 272s Found explicit loop category alias: t for atom_type_scat 272s Target id: _geom_contact.distance 272s Found explicit loop category alias: c for geom_contact 272s Found category used as item tag: subscribing 272s Set sub_subject to atom_site 272s Target id: _atom_sites_cartn_transform.mat_11 272s Target id: atom_type 272s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 272s typelist = list() 272s __pyallitems = {'_atom_site.Cartn_y_su', '_atom_site.disorder_assembly', '_atom_site_aniso.B_23_su', '_atom_site.fract_y', '_atom_site_aniso.B_22', '_atom_site.calc_flag', '_atom_site.label_component_6', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_12', '_atom_site.Cartn_x_su', '_atom_site.refinement_flags_occupancy', '_atom_site.Cartn_z', '_atom_site.Cartn_x', '_atom_site.Cartn_y', '_atom_site_aniso.U_13_su', '_atom_site.U_iso_or_equiv', '_atom_site.type_symbol', '_atom_site.calc_attached_atom', '_atom_site.label', '_atom_site.Wyckoff_symbol', '_atom_site.constraints', '_atom_site.chemical_conn_number', '_atom_site.occupancy_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_23', '_atom_site_aniso.U_23_su', '_atom_site_aniso.matrix_B', '_atom_site.fract_x', '_atom_site_aniso.ratio', '_atom_site.fract_xyz', '_atom_site.tensor_beta', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.B_12_su', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22', '_atom_site.description', '_atom_site.fract_y_su', '_atom_site.fract_z_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_11_su', '_atom_site.label_component_2', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_11_su', '_atom_site.restraints', '_atom_site_aniso.U_11', '_atom_site_aniso.U_12_su', '_atom_site.adp_type', '_atom_site_aniso.B_22_su', '_atom_site.occupancy', '_atom_site_aniso.B_13', '_atom_site.label_component_1', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_12', '_atom_site.label_component_4', '_atom_site.disorder_group', '_atom_site.refinement_flags', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_23', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.B_33_su', '_atom_site.fract_x_su', '_atom_site.site_symmetry_order', '_atom_site.B_iso_or_equiv', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_11', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_13', '_atom_site.label_component_3', '_atom_site_aniso.B_33', '_atom_site.fract_z', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_0', '_atom_site_aniso.U_22_su', '_atom_site.label_component_5', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Cartn_z_su', '_atom_site.attached_hydrogens'} 272s print('names in cat = %s' % repr(__pyallitems)) 272s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 272s print('names in cat -> %s' % repr(__pycitems)) 272s if len(__pycitems)==0: 272s __pydummy = ciffile['_atom_site.label'] 272s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 272s print('After category creation, names in cat ->' + repr(__pycitems)) 272s 272s __loop_range1 = range(len(ciffile[__pycitems[0]])) 272s for __pi1 in __loop_range1: 272s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 272s if type not in typelist: 272s typelist = drel_runtime.aug_append(typelist,type) 272s 272s 272s 272s for type in copy(typelist): 272s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 272s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 272s 272s 272s 272s Target id: _cell.volume 272s Found explicit loop category alias: c for cell 272s Target id: model_site 272s Found category used as item tag: subscribing 272s Set sub_subject to atom_type 272s Found category used as item tag: subscribing 272s Set sub_subject to atom_type 272s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 272s atomlist = list() 272s __pyallitems = {'_atom_site.Cartn_y_su', '_atom_site.disorder_assembly', '_atom_site_aniso.B_23_su', '_atom_site.fract_y', '_atom_site_aniso.B_22', '_atom_site.calc_flag', '_atom_site.label_component_6', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_12', '_atom_site.Cartn_x_su', '_atom_site.refinement_flags_occupancy', '_atom_site.Cartn_z', '_atom_site.Cartn_x', '_atom_site.Cartn_y', '_atom_site_aniso.U_13_su', '_atom_site.U_iso_or_equiv', '_atom_site.type_symbol', '_atom_site.calc_attached_atom', '_atom_site.label', '_atom_site.Wyckoff_symbol', '_atom_site.constraints', '_atom_site.chemical_conn_number', '_atom_site.occupancy_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_23', '_atom_site_aniso.U_23_su', '_atom_site_aniso.matrix_B', '_atom_site.fract_x', '_atom_site_aniso.ratio', '_atom_site.fract_xyz', '_atom_site.tensor_beta', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.B_12_su', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22', '_atom_site.description', '_atom_site.fract_y_su', '_atom_site.fract_z_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_11_su', '_atom_site.label_component_2', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_11_su', '_atom_site.restraints', '_atom_site_aniso.U_11', '_atom_site_aniso.U_12_su', '_atom_site.adp_type', '_atom_site_aniso.B_22_su', '_atom_site.occupancy', '_atom_site_aniso.B_13', '_atom_site.label_component_1', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_12', '_atom_site.label_component_4', '_atom_site.disorder_group', '_atom_site.refinement_flags', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_23', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.B_33_su', '_atom_site.fract_x_su', '_atom_site.site_symmetry_order', '_atom_site.B_iso_or_equiv', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_11', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_13', '_atom_site.label_component_3', '_atom_site_aniso.B_33', '_atom_site.fract_z', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_0', '_atom_site_aniso.U_22_su', '_atom_site.label_component_5', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Cartn_z_su', '_atom_site.attached_hydrogens'} 272s print('names in cat = %s' % repr(__pyallitems)) 272s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 272s print('names in cat -> %s' % repr(__pycitems)) 272s if len(__pycitems)==0: 272s __pydummy = ciffile['_atom_site.label'] 272s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 272s print('After category creation, names in cat ->' + repr(__pycitems)) 272s 272s __loop_range1 = range(len(ciffile[__pycitems[0]])) 272s for __pi1 in __loop_range1: 272s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 272s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 272s 272s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 272s 272s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 272s 272s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 272s 272s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 272s 272s 272s molelist = list() 272s dmin = ciffile['_geom.bond_distance_min'] 272s m = 0 272s n = 0 272s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 272s if m1!=0: 272s continue 272s 272s m = drel_runtime.aug_add(m,1) 272s 272s n = drel_runtime.aug_add(n,1) 272s 272s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 272s 272s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 272s 272s while True: 272s connect = "no" 272s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 272s if m2!=m: 272s continue 272s 272s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 272s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 272s __pyallitems = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 272s print('names in cat = %s' % repr(__pyallitems)) 272s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 272s print('names in cat -> %s' % repr(__pycitems)) 272s if len(__pycitems)==0: 272s __pydummy = ciffile['_space_group_symop.id'] 272s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 272s print('After category creation, names in cat ->' + repr(__pycitems)) 272s 272s __loop_range2 = range(len(ciffile[__pycitems[0]])) 272s for ns in __loop_range2: 272s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 272s bxyz,tran = Closest( axyz,a2,ciffile) 272s 272s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 272s 272s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 272s 272s if d>dmin and d %s' % repr(__pycitems)) 272s if len(__pycitems)==0: 272s __pydummy = ciffile['_model_site.label'] 272s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 272s print('After category creation, names in cat ->' + repr(__pycitems)) 272s 272s __loop_range1 = range(len(ciffile[__pycitems[0]])) 272s for __pi1 in __loop_range1: 272s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 272s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 272s 272s __pyallitems = {'_model_site.index', '_model_site.type_symbol', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.radius_contact', '_model_site.adp_matrix_beta'} 272s print('names in cat = %s' % repr(__pyallitems)) 272s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 272s print('names in cat -> %s' % repr(__pycitems)) 272s if len(__pycitems)==0: 272s __pydummy = ciffile['_model_site.label'] 272s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 272s print('After category creation, names in cat ->' + repr(__pycitems)) 272s 272s __loop_range2 = range(len(ciffile[__pycitems[0]])) 272s for __pi2 in __loop_range2: 272s if ciffile["_model_site.symop"][__pi2]!='1_555': 272s continue 272s 272s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 272s 272s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 272s 272s label = ciffile["_model_site.label"][__pi2] 272s 272s __pyallitems = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 272s print('names in cat = %s' % repr(__pyallitems)) 272s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 272s print('names in cat -> %s' % repr(__pycitems)) 272s if len(__pycitems)==0: 272s __pydummy = ciffile['_space_group_symop.id'] 272s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 272s print('After category creation, names in cat ->' + repr(__pycitems)) 272s 272s __loop_range3 = range(len(ciffile[__pycitems[0]])) 272s for ns in __loop_range3: 272s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) 272s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 272s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 272s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 272s tran = list( StarList([i,j,k])) 272s bxyz = drel_runtime.drel_add(axyz,tran) 272s 272s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 272s 272s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 272s 272s if dradc: 272s continue 272s 272s 272s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 272s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 272s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 272s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 272s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 272s 272s 272s 272s 272s 272s 272s 272s 272s 272s 272s 272s 272s Target id: _exptl_crystal.f_000 272s Target id: _geom_hbond.angle_dha 272s Found explicit loop category alias: a for geom_hbond 272s Found category used as item tag: subscribing 272s Set sub_subject to atom_site 272s Target id: _atom_sites_cartn_transform.mat_23 272s Target id: _atom_type.key 272s Target id: _refln.a_meas 272s Target id: _refln.f_calc 272s Target id: _cell.reciprocal_angle_alpha 272s Found explicit loop category alias: c for cell 272s Target id: _refine_diff.density_min 272s Target id: _refln.f_squared_meas 272s Target id: _cell.reciprocal_vector_c 272s Found explicit loop category alias: c for cell 272s Target id: _cell.vector_b 272s Target id: _cell.reciprocal_orthogonal_matrix 272s Target id: _atom_type_scat.dispersion_imag 272s Found explicit loop category alias: q for atom_type_scat 272s Target id: _refln.b_meas 272s Target id: _atom_site.type_symbol 272s Target id: _refln.f_squared_calc 272s Target id: _atom_site.fract_xyz 272s Found explicit loop category alias: a for atom_site 272s Target id: _cell.reciprocal_length_c 272s Target id: _atom_site.tensor_beta 272s Found explicit loop category alias: a for atom_site 272s Target id: _model_site.radius_contact 272s Found explicit loop category alias: m for model_site 272s Found category used as item tag: subscribing 272s Set sub_subject to atom_type 272s Target id: _space_group.crystal_system 272s Target id: _space_group_symop.t 272s Target id: _cell.orthogonal_matrix 272s Found explicit loop category alias: c for cell 272s Target id: _reflns.limit_min 272s Found explicit loop category alias: t for reflns 272s Target id: _cell.reciprocal_metric_tensor 272s Found explicit loop category alias: c for cell 272s Target id: _exptl_crystal_face.hkl 272s Found explicit loop category alias: f for exptl_crystal_face 272s Target id: _atom_sites_fract_transform.matrix 272s Found explicit loop category alias: a for atom_sites_fract_transform 272s Target id: _atom_sites_fract_transform.vector 272s Found explicit loop category alias: t for atom_sites_fract_transform 272s Target id: _cell.reciprocal_angle_beta 272s Found explicit loop category alias: c for cell 272s Target id: _refln.d_spacing 272s Target id: _space_group_symop.id 272s Target id: _refln.intensity_calc 272s Target id: _atom_sites_cartn_transform.mat_12 272s Target id: _refln.phase_calc 272s Target id: geom_angle 272s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 272s dmin = ciffile['_geom.bond_distance_min'] 272s __pyallitems = {'_model_site.index', '_model_site.type_symbol', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.radius_contact', '_model_site.adp_matrix_beta'} 272s print('names in cat = %s' % repr(__pyallitems)) 272s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 272s print('names in cat -> %s' % repr(__pycitems)) 272s if len(__pycitems)==0: 272s __pydummy = ciffile['_model_site.label'] 272s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 272s print('After category creation, names in cat ->' + repr(__pycitems)) 272s 272s __loop_range1 = range(len(ciffile[__pycitems[0]])) 272s for i in __loop_range1: 272s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 272s __pyallitems = {'_model_site.index', '_model_site.type_symbol', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.radius_contact', '_model_site.adp_matrix_beta'} 272s print('names in cat = %s' % repr(__pyallitems)) 272s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 272s print('names in cat -> %s' % repr(__pycitems)) 272s if len(__pycitems)==0: 272s __pydummy = ciffile['_model_site.label'] 272s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 272s print('After category creation, names in cat ->' + repr(__pycitems)) 272s 272s __loop_range2 = range(len(ciffile[__pycitems[0]])) 272s for j in __loop_range2: 272s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 272s continue 272s 272s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 272s 272s d1 = numpy.linalg.norm( v1) 272s 272s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 272s continue 272s 272s 272s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 272s 272s __pyallitems = {'_model_site.index', '_model_site.type_symbol', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.radius_contact', '_model_site.adp_matrix_beta'} 272s print('names in cat = %s' % repr(__pyallitems)) 272s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 272s print('names in cat -> %s' % repr(__pycitems)) 272s if len(__pycitems)==0: 272s __pydummy = ciffile['_model_site.label'] 272s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 272s print('After category creation, names in cat ->' + repr(__pycitems)) 272s 272s __loop_range3 = range(len(ciffile[__pycitems[0]])) 272s __loop_range3 = [a for a in __loop_range3 if a > j] 272s for k in __loop_range3: 272s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 272s continue 272s 272s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 272s 272s d2 = numpy.linalg.norm( v2) 272s 272s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 272s continue 272s 272s 272s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 272s 272s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 272s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 272s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 272s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 272s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 272s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 272s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 272s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 272s 272s 272s 272s 272s 272s 272s 272s 272s Target id: _diffrn_reflns_transf_matrix.tij 272s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 272s Target id: _atom_site_aniso.matrix_b 272s Found explicit loop category alias: a for atom_site_aniso 272s Target id: _atom_type_scat.hi_ang_fox_coeffs 272s Found explicit loop category alias: t for atom_type_scat 272s Target id: _atom_type.number_in_cell 272s Found explicit loop category alias: t for atom_type 272s Target id: _geom_hbond.distance_ha 272s Found explicit loop category alias: g for geom_hbond 272s Found category used as item tag: subscribing 272s Set sub_subject to atom_site 272s Found category used as item tag: subscribing 272s Set sub_subject to atom_site 272s Target id: geom_bond 272s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 272s dmin = ciffile['_geom.bond_distance_min'] 272s __pyallitems = {'_model_site.index', '_model_site.type_symbol', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.radius_contact', '_model_site.adp_matrix_beta'} 272s print('names in cat = %s' % repr(__pyallitems)) 272s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 272s print('names in cat -> %s' % repr(__pycitems)) 272s if len(__pycitems)==0: 272s __pydummy = ciffile['_model_site.label'] 272s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 272s print('After category creation, names in cat ->' + repr(__pycitems)) 272s 272s __loop_range1 = range(len(ciffile[__pycitems[0]])) 272s for i in __loop_range1: 272s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 272s __pyallitems = {'_model_site.index', '_model_site.type_symbol', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.radius_contact', '_model_site.adp_matrix_beta'} 272s print('names in cat = %s' % repr(__pyallitems)) 272s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 272s print('names in cat -> %s' % repr(__pycitems)) 272s if len(__pycitems)==0: 272s __pydummy = ciffile['_model_site.label'] 272s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 272s print('After category creation, names in cat ->' + repr(__pycitems)) 272s 272s __loop_range2 = range(len(ciffile[__pycitems[0]])) 272s for j in __loop_range2: 272s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 272s continue 272s 272s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 272s 272s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 272s continue 272s 272s 272s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 272s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 272s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 272s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 272s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 272s 272s 272s 272s 272s 272s 272s Target id: _model_site.cartn_xyz 272s Found explicit loop category alias: m for model_site 272s Target id: _exptl_crystal.colour 272s Target id: _space_group_symop.rt 272s Target id: _cell.reciprocal_angle_gamma 272s Found explicit loop category alias: c for cell 272s Target id: _atom_sites_cartn_transform.mat_22 272s Target id: _atom_sites_cartn_transform.mat_21 272s Target id: _space_group.multiplicity 272s Target id: _cell.reciprocal_vector_a 272s Found explicit loop category alias: c for cell 272s Target id: geom_torsion 272s Syntax error at position 1410, line 121370 token =, value = 272s Surrounding text: .atom_site_label_1 = m1.label 272s .atom_site_label_2 *= m2.label 272s .atom_site_label_3 = m3.label 272s 272s Syntax error in method for geom_torsion; leaving as is 272s ("", 'SyntaxError()') 272s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 272s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 272s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 272s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 272s ~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 272s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 272s tok = call_errorfunc(self.errorfunc, errtoken, self) 272s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 272s r = errorfunc(token) 272s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 272s raise SyntaxError 272s None 272s Target id: _atom_sites_cartn_transform.mat_32 272s Target id: _diffrn_standard_refln.hkl 272s Found explicit loop category alias: d for diffrn_standard_refln 272s Target id: _refln.b_calc 272s Target id: _cell_measurement_refln.hkl 272s Found explicit loop category alias: c for cell_measurement_refln 272s Target id: _atom_type.radius_contact 272s Target id: _cell.reciprocal_length_a 272s Target id: _model_site.adp_eigen_system 272s Target id: _atom_type_scat.dispersion_real 272s Found explicit loop category alias: q for atom_type_scat 272s Target id: _model_site.radius_bond 272s Found explicit loop category alias: m for model_site 272s Found category used as item tag: subscribing 272s Set sub_subject to atom_type 272s Target id: _model_site.fract_xyz 272s Found explicit loop category alias: m for model_site 272s Found category used as item tag: subscribing 272s Set sub_subject to atom_site 272s Target id: _diffrn_orient_refln.hkl 272s Found explicit loop category alias: a for diffrn_orient_refln 272s Target id: _geom_bond.distance 272s Found explicit loop category alias: b for geom_bond 272s Found category used as item tag: subscribing 272s Set sub_subject to atom_site 272s Target id: _atom_sites_cartn_transform.mat_13 272s Target id: _refine_diff.density_max 272s Target id: _reflns.limit_max 272s Found explicit loop category alias: t for reflns 272s Target id: _cell.convert_uij_to_betaij 272s Found explicit loop category alias: c for cell 272s Target id: _refln.f_squared_meas_su 272s Target id: _atom_site_aniso.type_symbol 272s Target id: _geom_angle.value 272s Found explicit loop category alias: a for geom_angle 272s Found category used as item tag: subscribing 272s Set sub_subject to atom_site 272s Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] 272s Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] 272s Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 272s Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] 272s Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] 272s Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"] 272s Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] 272s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 272s def SymKey (s,ciffile): 272s if s=='.': 272s n = 1 272s 272s else: 272s n = int( s[0]) 272s 272s SymKey = n 272s 272s 272s return SymKey 272s 272s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 272s def Closest (v,w,ciffile): 272s d = numpy.subtract(v,w) 272s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 272s 272s Closest = list( [drel_runtime.drel_add(v,t),t]) 272s 272s 272s return Closest 272s 272s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 272s def AtomType (s,ciffile): 272s m = len( s) 272s n = 1 272s 272s if m>1 and s[1] not in '0123456789': 272s n = 2 272s 272s 272s if m>2 and s[2] in '+-': 272s n = 3 272s 272s 272s if m>3 and s[3] in '+-': 272s n = 4 272s 272s 272s AtomType = s[0:n] 272s 272s 272s return AtomType 272s 272s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 272s def SeitzFromJones (j,ciffile): 272s joneschrs = "123456xyz/,+- " 272s s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') 272s 272s axis = 0 272s 272s sign = 1 272s 272s inum = 0 272s 272s for i in range(0,numpy.subtract(len( j),1)+1,1): 272s c = j[i] 272s if c not in joneschrs: 272s print( 'illegal char in symmetry xyz') 272s 272s 272s if c==' ': 272s continue 272s 272s 272s if c==',': 272s axis = drel_runtime.aug_add(axis,1) 272s inum = 0 272s 272s sign = 1 272s 272s 272s elif c=='+': 272s sign = drel_runtime.drel_dot(+1,1) 272s 272s elif c=='-': 272s sign = drel_runtime.drel_dot(-1,1) 272s 272s elif c=='x': 272s s[axis,0] = sign 272s 272s elif c=='y': 272s s[axis,1] = sign 272s 272s elif c=='z': 272s s[axis,2] = sign 272s 272s else: 272s if inum==0: 272s m = int( c) 272s 272s if inum==1 and c!='/': 272s print( 'illegal num in symmetry xyz') 272s 272s 272s if inum==2: 272s n = int( c) 272s if n==5: 272s print( 'illegal translation in symmetry xyz') 272s 272s 272s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 272s 272s sign = 1 272s 272s 272s 272s inum = drel_runtime.aug_add(inum,1) 272s 272s 272s 272s 272s 272s SeitzFromJones = s 272s 272s 272s return SeitzFromJones 273s . 273s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 273s def Symop (n,t,ciffile): 273s d = drel_runtime.drel_add(t,5) 273s Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) 273s 273s 273s return Symop 273s 273s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 273s def SymLat (s,ciffile): 273s if s[0]==' ': 273s v = StarList([5,5,5]) 273s 273s else: 273s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 273s 273s SymLat = numpy.subtract(v,5) 273s 273s 273s return SymLat 273s 273s Set sub_subject to space_group_symop 273s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 273s def SymEquiv (c,x,ciffile): 273s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 273s SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) 273s 273s 273s return SymEquiv 273s 273s _atom_type.symbol: is_value False provide_value False value ['O', 'C', 'H'] 273s _atom_type.oxidation_number: is_value False provide_value False value ['0', '0', '0'] 273s _atom_type.atomic_mass: is_value False provide_value False value ['15.999', '12.011', '1.008'] 273s _atom_type.number_in_cell: is_value False provide_value False value ['12', '28', '24'] 273s Keyed packet: ['O', '0', '15.999', '12'] 273s _atom_type_scat.symbol: is_value False provide_value False value ['O', 'C', 'H'] 273s _atom_type_scat.dispersion_real: is_value False provide_value False value ['.047', '.017', '0'] 273s _atom_type_scat.dispersion_imag: is_value False provide_value False value ['.032', '.009', '0'] 273s _atom_type_scat.source: is_value False provide_value False value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 273s Keyed packet: ['O', '.047', '.032', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 273s All recursive calls will set allow_defaults to False 273s Recursion watch: call stack: ['_atom_type.radius_bond'] 273s Aliases for _atom_type.radius_bond: [('_atom_type.radius_bond', ['_atom_type.radius_bond', '_atom_type_radius_bond'])] 273s _atom_type.symbol: is_value False provide_value False value ['O', 'C', 'H'] 273s Indexed on _atom_type.symbol to get [0.74, 0.77, 0.37] for ['o', 'c', 'h'] 273s Adding _atom_type.radius_bond, found pre-existing names: ['_atom_type.atomic_mass', '_atom_type.oxidation_number', '_atom_type.symbol', '_atom_type.number_in_cell'] 273s _atom_type.atomic_mass: is_value False provide_value False value ['15.999', '12.011', '1.008'] 273s _atom_type.radius_bond: is_value True provide_value False value [0.74, 0.77, 0.37] 273s Turning [0.74, 0.77, 0.37] into string 273s Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell', '_atom_type.radius_bond'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal']} 273s _atom_type.symbol: is_value False provide_value False value ['O', 'C', 'H'] 273s _atom_type.oxidation_number: is_value False provide_value False value ['0', '0', '0'] 273s _atom_type.atomic_mass: is_value False provide_value False value ['15.999', '12.011', '1.008'] 273s _atom_type.number_in_cell: is_value False provide_value False value ['12', '28', '24'] 273s _atom_type.radius_bond: is_value True provide_value False value [0.74, 0.77, 0.37] 273s Turning [0.74, 0.77, 0.37] into string 273s Compound keyed packet: ['O', '0', '15.999', '12', 0.74] 273s CIF_CORE3.0.06 is a DDLm dictionary 273s Import mode All applied to following frames 273s ['_diffrn_refln.counts_bg_1', '_atom_site_aniso.u_33', '_geom_hbond.atom_site_label_d', '_diffrn_orient_matrix.ub_22', '_atom_site.label_component_6', '_diffrn_standard_refln.index_k', '_atom_site_aniso.b_13', '_atom_type.element_symbol', '_geom_contact.atom_site_label_2', '_diffrn_orient_refln.angle_omega', '_reflns.limit_h_min', '_reflns.limit_l_min', '_exptl_crystal_face.diffr_kappa', '_atom_type_scat.hi_ang_fox_c2', '_diffrn_orient_matrix.ub_31', '_atom_site.cartn_x_su', '_geom_torsion.site_symmetry_4', '_atom_site_aniso.u_33_su', '_atom_type_scat.cromer_mann_b2', '_diffrn_orient_refln.angle_kappa', '_diffrn_refln.counts_total', '_atom_site_aniso.b_23_su', '_cell_measurement_refln.index_k', '_diffrn_reflns_transf_matrix.12', '_diffrn_orient_refln.angle_chi', '_atom_site.cartn_y_su', '_cell.length_a', '_diffrn_refln.index_k', '_atom_site_aniso.u_23_su', '_diffrn_orient_matrix.ub_32', '_diffrn_refln.angle_psi', '_atom_site.label_component_4', '_cell_measurement_refln.index_h', '_atom_site_aniso.b_22', '_cell.angle_gamma_su', '_cell_measurement_refln.index_l', '_geom_torsion.atom_site_label_2', '_exptl_crystal_face.diffr_chi', '_geom_angle.site_symmetry_3', '_diffrn_refln.index_h', '_exptl_crystal_face.diffr_psi', '_geom_angle.site_symmetry_1', '_atom_sites_cartn_transform.vec_2', '_cell.angle_beta', '_atom_sites_fract_transform.mat_22', '_atom_site_aniso.b_11_su', '_atom_sites_fract_transform.mat_13', '_reflns.limit_k_min', '_diffrn_reflns_transf_matrix.13', '_geom_bond.atom_site_label_1', '_diffrn_refln.counts_bg_2', '_diffrn_reflns.limit_l_min', '_atom_site_aniso.u_11', '_atom_sites_cartn_transform.mat_11', '_diffrn_orient_matrix.ub_13', '_diffrn_reflns.limit_l_max', '_atom_sites_fract_transform.mat_11', '_display_colour.blue', '_refln.index_l', '_diffrn_orient_refln.angle_psi', '_atom_sites_fract_transform.mat_23', '_atom_type.atomic_mass', '_atom_sites_fract_transform.mat_31', '_geom_angle.atom_site_label_3', '_atom_site_aniso.b_33', '_atom_site_aniso.b_11', '_diffrn_reflns_transf_matrix.11', '_geom_bond.site_symmetry_1', '_atom_site.fract_y_su', '_geom_torsion.atom_site_label_4', '_reflns.limit_l_max', '_atom_site.fract_z_su', '_diffrn_refln.counts_peak', '_space_group.name_h-m_ref', '_atom_site.label_component_2', '_cell.angle_beta_su', '_atom_site_aniso.u_23', '_geom_torsion.site_symmetry_2', '_diffrn_orient_refln.index_l', '_atom_sites_cartn_transform.mat_33', '_geom_torsion.atom_site_label_3', '_atom_site.label_component_1', '_atom_sites_cartn_transform.mat_31', '_geom_angle.atom_site_label_1', '_diffrn_orient_refln.index_k', '_atom_sites_fract_transform.mat_33', '_atom_site_aniso.u_11_su', '_atom_sites_cartn_transform.mat_23', '_cell.length_b_su', '_exptl_crystal_appearance.hue', '_atom_site.label_component_3', '_geom_bond.atom_site_label_2', '_atom_site.fract_z', '_cell.angle_alpha_su', '_diffrn_orient_matrix.ub_11', '_atom_sites_fract_transform.vec_3', '_display_colour.red', '_diffrn_reflns_transf_matrix.31', '_atom_site.fract_y', '_atom_site_aniso.b_13_su', '_geom_torsion.site_symmetry_3', '_diffrn_reflns.limit_h_min', '_diffrn_standard_refln.index_h', '_cell.angle_gamma', '_atom_site_aniso.u_13_su', '_atom_type_scat.hi_ang_fox_c1', '_diffrn_reflns_transf_matrix.22', '_atom_site.label', '_atom_type.electron_count', '_atom_type_scat.cromer_mann_c', '_diffrn_orient_refln.index_h', '_model_site.symop', '_atom_site_aniso.u_22', '_geom_angle.site_symmetry_2', '_atom_site.fract_x', '_atom_type.atomic_number', '_diffrn_orient_matrix.ub_23', '_atom_site.cartn_z', '_atom_sites_fract_transform.mat_12', '_diffrn_orient_matrix.ub_12', '_atom_type_scat.cromer_mann_b1', '_geom_hbond.site_symmetry_h', '_atom_type.display_colour', '_atom_site_aniso.b_12_su', '_diffrn_refln.angle_phi', '_diffrn_refln.angle_theta', '_reflns.limit_h_max', '_geom_torsion.atom_site_label_1', '_atom_type_scat.hi_ang_fox_c0', '_diffrn_source.target', '_geom_torsion.site_symmetry_1', '_geom_hbond.atom_site_label_h', '_diffrn_reflns_transf_matrix.23', '_atom_type_scat.dispersion_imag_mo', '_diffrn_orient_matrix.ub_33', '_atom_site_aniso.b_23', '_exptl_crystal_face.index_h', '_refln.index_k', '_diffrn_refln.counts_net', '_diffrn_orient_matrix.ub_21', '_atom_site.cartn_x', '_atom_sites_cartn_transform.vec_1', '_cell.angle_alpha', '_atom_type_scat.cromer_mann_b4', '_atom_site.fract_x_su', '_geom_hbond.site_symmetry_d', '_atom_sites_cartn_transform.mat_12', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.cromer_mann_a3', '_cell.length_c', '_reflns.limit_k_max', '_exptl_crystal_face.index_k', '_diffrn_reflns_transf_matrix.21', '_diffrn_refln.angle_kappa', '_atom_site_aniso.b_22_su', '_diffrn_orient_refln.angle_theta', '_cell.length_a_su', '_atom_site_aniso.u_12_su', '_atom_type_scat.cromer_mann_a2', '_geom_contact.site_symmetry_1', '_atom_sites_cartn_transform.vec_3', '_atom_type.radius_bond', '_atom_sites_cartn_transform.mat_22', '_atom_site.cartn_y', '_atom_sites_cartn_transform.mat_21', '_atom_type_scat.dispersion_real_cu', '_atom_sites_fract_transform.mat_32', '_geom_contact.atom_site_label_1', '_geom_hbond.site_symmetry_a', '_atom_site_aniso.b_33_su', '_diffrn_refln.angle_chi', '_atom_sites_cartn_transform.mat_32', '_atom_sites_fract_transform.vec_1', '_cell.length_b', '_atom_site.cartn_z_su', '_atom_type_scat.cromer_mann_b3', '_atom_site_aniso.u_13', '_diffrn_refln.index_l', '_diffrn_reflns_transf_matrix.32', '_atom_site_aniso.b_12', '_atom_sites_fract_transform.vec_2', '_atom_type_scat.hi_ang_fox_c3', '_diffrn_orient_refln.angle_phi', '_geom_contact.site_symmetry_2', '_atom_type_scat.cromer_mann_a1', '_diffrn_reflns.limit_k_min', '_display_colour.green', '_refln.index_h', '_atom_type_scat.dispersion_real_mo', '_diffrn_reflns.limit_h_max', '_geom_hbond.atom_site_label_a', '_diffrn_standard_refln.index_l', '_diffrn_refln.angle_omega', '_exptl_crystal_face.diffr_phi', '_atom_sites_cartn_transform.mat_13', '_exptl_crystal_face.index_l', '_model_site.display_colour', '_atom_site_aniso.u_22_su', '_cell.length_c_su', '_diffrn_reflns.limit_k_max', '_space_group.name_schoenflies', '_atom_type_scat.cromer_mann_a4', '_atom_site.label_component_0', '_atom_site.label_component_5', '_atom_site_aniso.u_12', '_geom_bond.site_symmetry_2', '_display_colour.hue', '_diffrn_reflns_transf_matrix.33', '_atom_sites_fract_transform.mat_21'] 273s TEMPL_ATTR1.4.08 is a DDLm dictionary 273s Import mode All applied to following frames 273s [] 273s Loopable cats:[] 273s Expansion list:{} 273s Expansion cat/obj values: {} 273s Keys for categories{} 273s Added file:///tmp/autopkgtest.Sdh1QQ/build.422/src/dictionaries/templ_attr.cif to cached dictionaries 273s COM_VAL1.4.05 is a DDLm dictionary 273s Import mode All applied to following frames 273s [] 273s Loopable cats:[] 273s Expansion list:{} 273s Expansion cat/obj values: {} 273s Keys for categories{} 273s Added file:///tmp/autopkgtest.Sdh1QQ/build.422/src/dictionaries/templ_enum.cif to cached dictionaries 273s Loopable cats:['diffrn_standard_refln', 'diffrn_radiation_wavelength', 'geom_hbond', 'diffrn_orient_refln', 'atom_site_aniso', 'space_group_wyckoff', 'publ_author', 'diffrn_attenuator', 'refine_ls_class', 'publ_manuscript_incl_extra', 'atom_type', 'model_site', 'audit_link', 'reflns_class', 'display_colour', 'valence_ref', 'journal_index', 'reflns_shell', 'publ_body', 'geom_contact', 'citation_author', 'valence_param', 'diffrn_refln', 'atom_type_scat', 'publ_contact_author', 'space_group_symop', 'diffrn_scale_group', 'geom_angle', 'cell_measurement_refln', 'geom_bond', 'chemical_conn_atom', 'reflns_scale', 'chemical_conn_bond', 'geom_torsion', 'exptl_crystal_face', 'citation', 'refln', 'citation_editor', 'audit_contact_author', 'audit_author', 'atom_site', 'diffrn_reflns_class', 'space_group_generator'] 273s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 273s Expansion cat/obj values: {('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12']} 273s Keys for categories{'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'publ_author': [['_publ_author.name']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'refine_ls_class': [['_refine_ls_class.code']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'model_site': [['_model_site.label', '_model_site.symop']], 'audit_link': [['_audit_link.block_code']], 'reflns_class': [['_reflns_class.code']], 'display_colour': [['_display_colour.hue']], 'valence_ref': [['_valence_ref.id']], 'journal_index': [['_journal_index.id']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'publ_body': [['_publ_body.label']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'valence_param': [['_valence_param.id']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'publ_contact_author': [['_publ_contact_author.name']], 'space_group_symop': [['_space_group_symop.id']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'reflns_scale': [['_reflns_scale.group_code']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'citation': [['_citation.id']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'audit_contact_author': [['_audit_contact_author.name']], 'audit_author': [['_audit_author.name']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'space_group_generator': [['_space_group_generator.key']]} 273s Doing full dictionary initialisation 273s Target id: _diffrn_orient_matrix.ubij 273s Found explicit loop category alias: o for diffrn_orient_matrix 273s Target id: _space_group_symop.r 273s Target id: _refln.sin_theta_over_lambda 273s Found explicit loop category alias: r for refln 273s Target id: _cell.atomic_mass 273s Target id: _cell.metric_tensor 273s Found explicit loop category alias: c for cell 273s Target id: _geom_hbond.distance_da 273s Found explicit loop category alias: g for geom_hbond 273s Found category used as item tag: subscribing 273s Set sub_subject to atom_site 273s Found category used as item tag: subscribing 273s Set sub_subject to atom_site 273s Target id: _display_colour.rgb 273s Found explicit loop category alias: c for display_colour 273s Target id: _atom_site.cartn_xyz 273s Found explicit loop category alias: a for atom_site 273s Target id: _atom_site_aniso.matrix_u 273s Found explicit loop category alias: a for atom_site_aniso 273s Target id: _refln.form_factor_table 273s Found explicit loop category alias: r for refln 273s Target id: _exptl_crystal.density_diffrn 273s Target id: _refine_ls.f_calc_precision 273s Target id: _atom_type_scat.dispersion 273s Found explicit loop category alias: s for atom_type_scat 273s Target id: _refine_diff.density_rms 273s Target id: _refln.a_calc 273s Target id: _refln.f_meas 273s Target id: _model_site.adp_matrix_beta 273s Found explicit loop category alias: m for model_site 273s Set sub_subject to atom_site 273s Set sub_subject to space_group_symop 273s Target id: _refln.f_meas_su 273s Target id: _space_group_symop.seitz_matrix 273s Target id: _refine_ls.r_factor_all 273s Target id: _atom_type_scat.cromer_mann_coeffs 273s Found explicit loop category alias: t for atom_type_scat 273s Target id: _geom_contact.distance 273s Found explicit loop category alias: c for geom_contact 273s Found category used as item tag: subscribing 273s Set sub_subject to atom_site 273s Target id: _atom_sites_cartn_transform.mat_11 273s Target id: atom_type 273s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 273s typelist = list() 273s __pyallitems = {'_atom_site.Cartn_y_su', '_atom_site.disorder_assembly', '_atom_site_aniso.B_23_su', '_atom_site.fract_y', '_atom_site_aniso.B_22', '_atom_site.calc_flag', '_atom_site.label_component_6', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_12', '_atom_site.Cartn_x_su', '_atom_site.refinement_flags_occupancy', '_atom_site.Cartn_z', '_atom_site.Cartn_x', '_atom_site.Cartn_y', '_atom_site_aniso.U_13_su', '_atom_site.U_iso_or_equiv', '_atom_site.type_symbol', '_atom_site.calc_attached_atom', '_atom_site.label', '_atom_site.Wyckoff_symbol', '_atom_site.constraints', '_atom_site.chemical_conn_number', '_atom_site.occupancy_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_23', '_atom_site_aniso.U_23_su', '_atom_site_aniso.matrix_B', '_atom_site.fract_x', '_atom_site_aniso.ratio', '_atom_site.fract_xyz', '_atom_site.tensor_beta', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.B_12_su', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22', '_atom_site.description', '_atom_site.fract_y_su', '_atom_site.fract_z_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_11_su', '_atom_site.label_component_2', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_11_su', '_atom_site.restraints', '_atom_site_aniso.U_11', '_atom_site_aniso.U_12_su', '_atom_site.adp_type', '_atom_site_aniso.B_22_su', '_atom_site.occupancy', '_atom_site_aniso.B_13', '_atom_site.label_component_1', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_12', '_atom_site.label_component_4', '_atom_site.disorder_group', '_atom_site.refinement_flags', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_23', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.B_33_su', '_atom_site.fract_x_su', '_atom_site.site_symmetry_order', '_atom_site.B_iso_or_equiv', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_11', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_13', '_atom_site.label_component_3', '_atom_site_aniso.B_33', '_atom_site.fract_z', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_0', '_atom_site_aniso.U_22_su', '_atom_site.label_component_5', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Cartn_z_su', '_atom_site.attached_hydrogens'} 273s print('names in cat = %s' % repr(__pyallitems)) 273s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 273s print('names in cat -> %s' % repr(__pycitems)) 273s if len(__pycitems)==0: 273s __pydummy = ciffile['_atom_site.label'] 273s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 273s print('After category creation, names in cat ->' + repr(__pycitems)) 273s 273s __loop_range1 = range(len(ciffile[__pycitems[0]])) 273s for __pi1 in __loop_range1: 273s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 273s if type not in typelist: 273s typelist = drel_runtime.aug_append(typelist,type) 273s 273s 273s 273s for type in copy(typelist): 273s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 273s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 273s 273s 273s 273s Target id: _cell.volume 273s Found explicit loop category alias: c for cell 273s Target id: model_site 273s Found category used as item tag: subscribing 273s Set sub_subject to atom_type 273s Found category used as item tag: subscribing 273s Set sub_subject to atom_type 273s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 273s atomlist = list() 273s __pyallitems = {'_atom_site.Cartn_y_su', '_atom_site.disorder_assembly', '_atom_site_aniso.B_23_su', '_atom_site.fract_y', '_atom_site_aniso.B_22', '_atom_site.calc_flag', '_atom_site.label_component_6', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_12', '_atom_site.Cartn_x_su', '_atom_site.refinement_flags_occupancy', '_atom_site.Cartn_z', '_atom_site.Cartn_x', '_atom_site.Cartn_y', '_atom_site_aniso.U_13_su', '_atom_site.U_iso_or_equiv', '_atom_site.type_symbol', '_atom_site.calc_attached_atom', '_atom_site.label', '_atom_site.Wyckoff_symbol', '_atom_site.constraints', '_atom_site.chemical_conn_number', '_atom_site.occupancy_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_23', '_atom_site_aniso.U_23_su', '_atom_site_aniso.matrix_B', '_atom_site.fract_x', '_atom_site_aniso.ratio', '_atom_site.fract_xyz', '_atom_site.tensor_beta', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.B_12_su', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22', '_atom_site.description', '_atom_site.fract_y_su', '_atom_site.fract_z_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_11_su', '_atom_site.label_component_2', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_11_su', '_atom_site.restraints', '_atom_site_aniso.U_11', '_atom_site_aniso.U_12_su', '_atom_site.adp_type', '_atom_site_aniso.B_22_su', '_atom_site.occupancy', '_atom_site_aniso.B_13', '_atom_site.label_component_1', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_12', '_atom_site.label_component_4', '_atom_site.disorder_group', '_atom_site.refinement_flags', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_23', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.B_33_su', '_atom_site.fract_x_su', '_atom_site.site_symmetry_order', '_atom_site.B_iso_or_equiv', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_11', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_13', '_atom_site.label_component_3', '_atom_site_aniso.B_33', '_atom_site.fract_z', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_0', '_atom_site_aniso.U_22_su', '_atom_site.label_component_5', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Cartn_z_su', '_atom_site.attached_hydrogens'} 273s print('names in cat = %s' % repr(__pyallitems)) 273s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 273s print('names in cat -> %s' % repr(__pycitems)) 273s if len(__pycitems)==0: 273s __pydummy = ciffile['_atom_site.label'] 273s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 273s print('After category creation, names in cat ->' + repr(__pycitems)) 273s 273s __loop_range1 = range(len(ciffile[__pycitems[0]])) 273s for __pi1 in __loop_range1: 273s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 273s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 273s 273s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 273s 273s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 273s 273s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 273s 273s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 273s 273s 273s molelist = list() 273s dmin = ciffile['_geom.bond_distance_min'] 273s m = 0 273s n = 0 273s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 273s if m1!=0: 273s continue 273s 273s m = drel_runtime.aug_add(m,1) 273s 273s n = drel_runtime.aug_add(n,1) 273s 273s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 273s 273s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 273s 273s while True: 273s connect = "no" 273s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 273s if m2!=m: 273s continue 273s 273s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 273s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 273s __pyallitems = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 273s print('names in cat = %s' % repr(__pyallitems)) 273s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 273s print('names in cat -> %s' % repr(__pycitems)) 273s if len(__pycitems)==0: 273s __pydummy = ciffile['_space_group_symop.id'] 273s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 273s print('After category creation, names in cat ->' + repr(__pycitems)) 273s 273s __loop_range2 = range(len(ciffile[__pycitems[0]])) 273s for ns in __loop_range2: 273s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 273s bxyz,tran = Closest( axyz,a2,ciffile) 273s 273s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 273s 273s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 273s 273s if d>dmin and d %s' % repr(__pycitems)) 274s if len(__pycitems)==0: 274s __pydummy = ciffile['_model_site.label'] 274s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 274s print('After category creation, names in cat ->' + repr(__pycitems)) 274s 274s __loop_range1 = range(len(ciffile[__pycitems[0]])) 274s for __pi1 in __loop_range1: 274s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 274s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 274s 274s __pyallitems = {'_model_site.index', '_model_site.type_symbol', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.radius_contact', '_model_site.adp_matrix_beta'} 274s print('names in cat = %s' % repr(__pyallitems)) 274s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 274s print('names in cat -> %s' % repr(__pycitems)) 274s if len(__pycitems)==0: 274s __pydummy = ciffile['_model_site.label'] 274s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 274s print('After category creation, names in cat ->' + repr(__pycitems)) 274s 274s __loop_range2 = range(len(ciffile[__pycitems[0]])) 274s for __pi2 in __loop_range2: 274s if ciffile["_model_site.symop"][__pi2]!='1_555': 274s continue 274s 274s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 274s 274s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 274s 274s label = ciffile["_model_site.label"][__pi2] 274s 274s __pyallitems = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 274s print('names in cat = %s' % repr(__pyallitems)) 274s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 274s print('names in cat -> %s' % repr(__pycitems)) 274s if len(__pycitems)==0: 274s __pydummy = ciffile['_space_group_symop.id'] 274s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 274s print('After category creation, names in cat ->' + repr(__pycitems)) 274s 274s __loop_range3 = range(len(ciffile[__pycitems[0]])) 274s for ns in __loop_range3: 274s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) 274s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 274s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 274s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 274s tran = list( StarList([i,j,k])) 274s bxyz = drel_runtime.drel_add(axyz,tran) 274s 274s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 274s 274s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 274s 274s if dradc: 274s continue 274s 274s 274s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 274s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 274s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 274s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 274s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 274s 274s 274s 274s 274s 274s 274s 274s 274s 274s 274s 274s 274s Target id: _exptl_crystal.f_000 274s Target id: _geom_hbond.angle_dha 274s Found explicit loop category alias: a for geom_hbond 274s Found category used as item tag: subscribing 274s Set sub_subject to atom_site 274s Target id: _atom_sites_cartn_transform.mat_23 274s Target id: _atom_type.key 274s Target id: _refln.a_meas 274s Target id: _refln.f_calc 274s Target id: _cell.reciprocal_angle_alpha 274s Found explicit loop category alias: c for cell 274s Target id: _refine_diff.density_min 274s Target id: _refln.f_squared_meas 274s Target id: _cell.reciprocal_vector_c 274s Found explicit loop category alias: c for cell 274s Target id: _cell.vector_b 274s Target id: _cell.reciprocal_orthogonal_matrix 274s Target id: _atom_type_scat.dispersion_imag 274s Found explicit loop category alias: q for atom_type_scat 274s Target id: _refln.b_meas 274s Target id: _atom_site.type_symbol 274s Target id: _refln.f_squared_calc 274s Target id: _atom_site.fract_xyz 274s Found explicit loop category alias: a for atom_site 274s Target id: _cell.reciprocal_length_c 274s Target id: _atom_site.tensor_beta 274s Found explicit loop category alias: a for atom_site 274s Target id: _model_site.radius_contact 274s Found explicit loop category alias: m for model_site 274s Found category used as item tag: subscribing 274s Set sub_subject to atom_type 274s Target id: _space_group.crystal_system 274s Target id: _space_group_symop.t 274s Target id: _cell.orthogonal_matrix 274s Found explicit loop category alias: c for cell 274s Target id: _reflns.limit_min 274s Found explicit loop category alias: t for reflns 274s Target id: _cell.reciprocal_metric_tensor 274s Found explicit loop category alias: c for cell 274s Target id: _exptl_crystal_face.hkl 274s Found explicit loop category alias: f for exptl_crystal_face 274s Target id: _atom_sites_fract_transform.matrix 274s Found explicit loop category alias: a for atom_sites_fract_transform 274s Target id: _atom_sites_fract_transform.vector 274s Found explicit loop category alias: t for atom_sites_fract_transform 274s Target id: _cell.reciprocal_angle_beta 274s Found explicit loop category alias: c for cell 274s Target id: _refln.d_spacing 274s Target id: _space_group_symop.id 274s Target id: _refln.intensity_calc 274s Target id: _atom_sites_cartn_transform.mat_12 274s Target id: _refln.phase_calc 274s Target id: geom_angle 274s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 274s dmin = ciffile['_geom.bond_distance_min'] 274s __pyallitems = {'_model_site.index', '_model_site.type_symbol', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.radius_contact', '_model_site.adp_matrix_beta'} 274s print('names in cat = %s' % repr(__pyallitems)) 274s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 274s print('names in cat -> %s' % repr(__pycitems)) 274s if len(__pycitems)==0: 274s __pydummy = ciffile['_model_site.label'] 274s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 274s print('After category creation, names in cat ->' + repr(__pycitems)) 274s 274s __loop_range1 = range(len(ciffile[__pycitems[0]])) 274s for i in __loop_range1: 274s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 274s __pyallitems = {'_model_site.index', '_model_site.type_symbol', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.radius_contact', '_model_site.adp_matrix_beta'} 274s print('names in cat = %s' % repr(__pyallitems)) 274s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 274s print('names in cat -> %s' % repr(__pycitems)) 274s if len(__pycitems)==0: 274s __pydummy = ciffile['_model_site.label'] 274s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 274s print('After category creation, names in cat ->' + repr(__pycitems)) 274s 274s __loop_range2 = range(len(ciffile[__pycitems[0]])) 274s for j in __loop_range2: 274s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 274s continue 274s 274s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 274s 274s d1 = numpy.linalg.norm( v1) 274s 274s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 274s continue 274s 274s 274s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 274s 274s __pyallitems = {'_model_site.index', '_model_site.type_symbol', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.radius_contact', '_model_site.adp_matrix_beta'} 274s print('names in cat = %s' % repr(__pyallitems)) 274s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 274s print('names in cat -> %s' % repr(__pycitems)) 274s if len(__pycitems)==0: 274s __pydummy = ciffile['_model_site.label'] 274s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 274s print('After category creation, names in cat ->' + repr(__pycitems)) 274s 274s __loop_range3 = range(len(ciffile[__pycitems[0]])) 274s __loop_range3 = [a for a in __loop_range3 if a > j] 274s for k in __loop_range3: 274s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 274s continue 274s 274s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 274s 274s d2 = numpy.linalg.norm( v2) 274s 274s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 274s continue 274s 274s 274s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 274s 274s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 274s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 274s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 274s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 274s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 274s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 274s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 274s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 274s 274s 274s 274s 274s 274s 274s 274s 274s Target id: _diffrn_reflns_transf_matrix.tij 274s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 274s Target id: _atom_site_aniso.matrix_b 274s Found explicit loop category alias: a for atom_site_aniso 274s Target id: _atom_type_scat.hi_ang_fox_coeffs 274s Found explicit loop category alias: t for atom_type_scat 274s Target id: _atom_type.number_in_cell 274s Found explicit loop category alias: t for atom_type 274s Target id: _geom_hbond.distance_ha 274s Found explicit loop category alias: g for geom_hbond 274s Found category used as item tag: subscribing 274s Set sub_subject to atom_site 274s Found category used as item tag: subscribing 274s Set sub_subject to atom_site 274s Target id: geom_bond 274s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 274s dmin = ciffile['_geom.bond_distance_min'] 274s __pyallitems = {'_model_site.index', '_model_site.type_symbol', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.radius_contact', '_model_site.adp_matrix_beta'} 274s print('names in cat = %s' % repr(__pyallitems)) 274s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 274s print('names in cat -> %s' % repr(__pycitems)) 274s if len(__pycitems)==0: 274s __pydummy = ciffile['_model_site.label'] 274s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 274s print('After category creation, names in cat ->' + repr(__pycitems)) 274s 274s __loop_range1 = range(len(ciffile[__pycitems[0]])) 274s for i in __loop_range1: 274s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 274s __pyallitems = {'_model_site.index', '_model_site.type_symbol', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.radius_contact', '_model_site.adp_matrix_beta'} 274s print('names in cat = %s' % repr(__pyallitems)) 274s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 274s print('names in cat -> %s' % repr(__pycitems)) 274s if len(__pycitems)==0: 274s __pydummy = ciffile['_model_site.label'] 274s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 274s print('After category creation, names in cat ->' + repr(__pycitems)) 274s 274s __loop_range2 = range(len(ciffile[__pycitems[0]])) 274s for j in __loop_range2: 274s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 274s continue 274s 274s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 274s 274s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 274s continue 274s 274s 274s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 274s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 274s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 274s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 274s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 274s 274s 274s 274s 274s 274s 274s Target id: _model_site.cartn_xyz 274s Found explicit loop category alias: m for model_site 274s Target id: _exptl_crystal.colour 274s Target id: _space_group_symop.rt 274s Target id: _cell.reciprocal_angle_gamma 274s Found explicit loop category alias: c for cell 274s Target id: _atom_sites_cartn_transform.mat_22 274s Target id: _atom_sites_cartn_transform.mat_21 274s Target id: _space_group.multiplicity 274s Target id: _cell.reciprocal_vector_a 274s Found explicit loop category alias: c for cell 274s Target id: geom_torsion 274s Syntax error at position 1410, line 127424 token =, value = 274s Surrounding text: .atom_site_label_1 = m1.label 274s .atom_site_label_2 *= m2.label 274s .atom_site_label_3 = m3.label 274s 274s Syntax error in method for geom_torsion; leaving as is 274s ("", 'SyntaxError()') 274s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 274s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 274s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 274s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 274s ~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 274s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 274s tok = call_errorfunc(self.errorfunc, errtoken, self) 274s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 274s r = errorfunc(token) 274s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 274s raise SyntaxError 274s None 274s Target id: _atom_sites_cartn_transform.mat_32 274s Target id: _diffrn_standard_refln.hkl 274s Found explicit loop category alias: d for diffrn_standard_refln 274s Target id: _refln.b_calc 274s Target id: _cell_measurement_refln.hkl 274s Found explicit loop category alias: c for cell_measurement_refln 274s Target id: _atom_type.radius_contact 274s Target id: _cell.reciprocal_length_a 274s Target id: _model_site.adp_eigen_system 274s Target id: _atom_type_scat.dispersion_real 274s Found explicit loop category alias: q for atom_type_scat 274s Target id: _model_site.radius_bond 274s Found explicit loop category alias: m for model_site 274s Found category used as item tag: subscribing 274s Set sub_subject to atom_type 274s Target id: _model_site.fract_xyz 274s Found explicit loop category alias: m for model_site 274s Found category used as item tag: subscribing 274s Set sub_subject to atom_site 274s Target id: _diffrn_orient_refln.hkl 274s Found explicit loop category alias: a for diffrn_orient_refln 274s Target id: _geom_bond.distance 274s Found explicit loop category alias: b for geom_bond 274s Found category used as item tag: subscribing 274s Set sub_subject to atom_site 274s Target id: _atom_sites_cartn_transform.mat_13 274s Target id: _refine_diff.density_max 274s Target id: _reflns.limit_max 274s Found explicit loop category alias: t for reflns 274s Target id: _cell.convert_uij_to_betaij 274s Found explicit loop category alias: c for cell 274s Target id: _refln.f_squared_meas_su 274s Target id: _atom_site_aniso.type_symbol 274s Target id: _geom_angle.value 274s Found explicit loop category alias: a for geom_angle 274s Found category used as item tag: subscribing 274s Set sub_subject to atom_site 274s Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] 274s Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] 274s Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 274s Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] 274s Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] 274s Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"] 274s Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] 274s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 274s def SymKey (s,ciffile): 274s if s=='.': 274s n = 1 274s 274s else: 274s n = int( s[0]) 274s 274s SymKey = n 274s 274s 274s return SymKey 274s 274s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 274s def Closest (v,w,ciffile): 274s d = numpy.subtract(v,w) 274s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 274s 274s Closest = list( [drel_runtime.drel_add(v,t),t]) 274s 274s 274s return Closest 274s 274s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 274s def AtomType (s,ciffile): 274s m = len( s) 274s n = 1 274s 274s if m>1 and s[1] not in '0123456789': 274s n = 2 274s 274s 274s if m>2 and s[2] in '+-': 274s n = 3 274s 274s 274s if m>3 and s[3] in '+-': 274s n = 4 274s 274s 274s AtomType = s[0:n] 274s 274s 274s return AtomType 274s 274s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 274s def SeitzFromJones (j,ciffile): 274s joneschrs = "123456xyz/,+- " 274s s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') 274s 274s axis = 0 274s 274s sign = 1 274s 274s inum = 0 274s 274s for i in range(0,numpy.subtract(len( j),1)+1,1): 274s c = j[i] 274s if c not in joneschrs: 274s print( 'illegal char in symmetry xyz') 274s 274s 274s if c==' ': 274s continue 274s 274s 274s if c==',': 274s axis = drel_runtime.aug_add(axis,1) 274s inum = 0 274s 274s sign = 1 274s 274s 274s elif c=='+': 274s sign = drel_runtime.drel_dot(+1,1) 274s 274s elif c=='-': 274s sign = drel_runtime.drel_dot(-1,1) 274s 274s elif c=='x': 274s s[axis,0] = sign 274s 274s elif c=='y': 274s s[axis,1] = sign 274s 274s elif c=='z': 274s s[axis,2] = sign 274s 274s else: 274s if inum==0: 274s m = int( c) 274s 274s if inum==1 and c!='/': 274s print( 'illegal num in symmetry xyz') 274s 274s 274s if inum==2: 274s n = int( c) 274s if n==5: 274s print( 'illegal translation in symmetry xyz') 274s 274s 274s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 274s 274s sign = 1 274s 274s 274s 274s inum = drel_runtime.aug_add(inum,1) 274s 274s 274s 274s 274s 274s SeitzFromJones = s 274s 274s 274s return SeitzFromJones 274s 274s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 274s def Symop (n,t,ciffile): 274s d = drel_runtime.drel_add(t,5) 274s Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) 274s 274s 274s return Symop 274s 274s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 274s def SymLat (s,ciffile): 274s if s[0]==' ': 274s v = StarList([5,5,5]) 274s 274s else: 274s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 274s 274s SymLat = numpy.subtract(v,5) 274s 274s 274s return SymLat 274s 274s Set sub_subject to space_group_symop 274s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 274s def SymEquiv (c,x,ciffile): 274s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 274s SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) 274s 274s 274s return SymEquiv 274s 274s demo_dic0.1.1 is a DDLm dictionary 274s Import mode All applied to following frames 274s [] 274s Loopable cats:['array_element_size', 'diffrn_radiation_wavelength', 'diffrn_refln', 'diffrn_data_frame', 'array_structure_list_section', 'diffrn_scan_frame', 'detector_axis', 'array_data', 'array_structure_list', 'diffrn_measurement_axis', 'diffrn_scan', 'diffrn_scan_frame_monitor', 'array_intensities', 'array_structure_list_axis', 'scan_array_data', 'diffrn_scan_simple_frames', 'diffrn_detector', 'diffrn_detector_axis', 'diffrn_measurement', 'simple_array_axis', 'simple_data_axis', 'diffrn_scan_frame_axis', 'diffrn_detector_element', 'diffrn_detector_monolithic', 'array_structure', 'diffrn_detector_monolithic_element', 'diffrn_scan_axis', 'diffrn_scan_simple', 'full_frame', 'axis', 'diffrn_radiation', 'goniometer_axis'] 274s Expansion list:{} 274s Expansion cat/obj values: {} 274s Keys for categories{'array_element_size': [['_array_element_size.array_id', '_array_element_size.index']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_refln': [['_diffrn_refln.diffrn_id', '_diffrn_refln.id', '_diffrn_refln.frame_id']], 'diffrn_data_frame': [['_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.scan_id']], 'array_structure_list_section': [['_array_structure_list_section.id', '_array_structure_list_section.array_id', '_array_structure_list_section.index']], 'diffrn_scan_frame': [['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id']], 'detector_axis': [['_detector_axis.id']], 'array_data': [['_array_data.binary_id']], 'array_structure_list': [['_array_structure_list.array_id', '_array_structure_list.index']], 'diffrn_measurement_axis': [['_diffrn_measurement_axis.measurement_device', '_diffrn_measurement_axis.measurement_id', '_diffrn_measurement_axis.axis_id']], 'diffrn_scan': [['_diffrn_scan.id']], 'diffrn_scan_frame_monitor': [['_diffrn_scan_frame_monitor.id', '_diffrn_scan_frame_monitor.detector_id', '_diffrn_scan_frame_monitor.scan_id', '_diffrn_scan_frame_monitor.frame_id']], 'array_intensities': [['_array_intensities.binary_id']], 'array_structure_list_axis': [['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id']], 'scan_array_data': [['_scan_array_data.scan_id']], 'diffrn_scan_simple_frames': [['_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_id']], 'diffrn_detector': [['_diffrn_detector.diffrn_id', '_diffrn_detector.id']], 'diffrn_detector_axis': [['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id']], 'diffrn_measurement': [['_diffrn_measurement.device', '_diffrn_measurement.diffrn_id', '_diffrn_measurement.id']], 'simple_array_axis': [['_detector_axis.id']], 'simple_data_axis': [['_simple_data_axis.id']], 'diffrn_scan_frame_axis': [['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id']], 'diffrn_detector_element': [['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id']], 'diffrn_detector_monolithic': [['_diffrn_detector_monolithic.id']], 'array_structure': [['_array_structure.id']], 'diffrn_detector_monolithic_element': [['_diffrn_detector_monolithic_element.key']], 'diffrn_scan_axis': [['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id']], 'diffrn_scan_simple': [['_diffrn_scan_simple.scan_id']], 'full_frame': [['_full_frame.id']], 'axis': [['_axis.id', '_axis.equipment']], 'diffrn_radiation': [['_diffrn_radiation.diffrn_id']], 'goniometer_axis': [['_goniometer_axis.id']]} 274s Doing full dictionary initialisation 274s Target id: _simple_array_axis.vector_convention2 274s Found explicit loop category alias: saa for simple_array_axis 274s Target id: _diffrn_scan_simple.axis_id 274s Found explicit loop category alias: dss for diffrn_scan_simple 274s Target id: _full_frame.frame_id 274s Target id: _axis.vector_convention2 274s Target id: _diffrn_scan.number_of_scanned_axes 274s Found explicit loop category alias: ds for diffrn_scan 274s Target id: _axis.key 274s Target id: diffrn_scan_frame 274s WARNING: no assignment to __dreltarget in 'diffrn_scan_frame' (this is OK for category methods) 274s __dreltarget.update({'_diffrn_scan_frame.scan_id':__dreltarget.get('_diffrn_scan_frame.scan_id',[])+[__w0]}) 274s __dreltarget.update({'_diffrn_scan_frame.frame_id':__dreltarget.get('_diffrn_scan_frame.frame_id',[])+[__w1]}) 274s __dreltarget.update({'_diffrn_scan_frame.frame_number':__dreltarget.get('_diffrn_scan_frame.frame_number',[])+[__w2]}) 274s 274s 274s 274s Target id: _diffrn_scan_simple_frames.id 274s Found explicit loop category alias: dssf for diffrn_scan_simple_frames 274s Target id: _diffrn_scan.frame_id_start 274s Found explicit loop category alias: ds for diffrn_scan 274s Target id: array_data 274s WARNING: no assignment to __dreltarget in 'array_data' (this is OK for category methods) 274s __pyallitems = {'_diffrn_scan_simple_frames.frame_number', '_diffrn_scan_simple_frames.array_data', '_diffrn_scan_simple_frames.array_id', '_diffrn_scan_simple_frames.element_id', '_diffrn_scan_simple_frames.scan_id', '_diffrn_scan_simple_frames.axis_id', '_diffrn_scan_simple_frames.frame_id', '_diffrn_scan_simple_frames.binary_id', '_diffrn_scan_simple_frames.id'} 274s print('names in cat = %s' % repr(__pyallitems)) 274s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 274s print('names in cat -> %s' % repr(__pycitems)) 274s if len(__pycitems)==0: 274s __pydummy = ciffile['_diffrn_scan_simple_frames.id'] 274s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 274s print('After category creation, names in cat ->' + repr(__pycitems)) 274s 274s __loop_range2 = range(len(ciffile[__pycitems[0]])) 274s for __pi2 in __loop_range2: 274s __dreltarget.update({'_array_data.array_id':__dreltarget.get('_array_data.array_id',[])+[ciffile["_diffrn_scan_simple_frames.array_id"][__pi2]]}) 274s __dreltarget.update({'_array_data.binary_id':__dreltarget.get('_array_data.binary_id',[])+[ciffile["_diffrn_scan_simple_frames.binary_id"][__pi2]]}) 274s __dreltarget.update({'_array_data.as_integers':__dreltarget.get('_array_data.as_integers',[])+[ciffile["_diffrn_scan_simple_frames.array_data"][__pi2]]}) 274s 274s 274s 274s 274s Target id: _axis.vector 274s Target id: _diffrn_detector_monolithic_element.key 274s Target id: _diffrn_scan_axis.key 274s Target id: _diffrn_scan_frame.key 274s Target id: _diffrn_data_frame.detector_element_key 274s Target id: _diffrn_scan.number_of_detectors 274s Target id: _full_frame.id 274s Target id: _axis.vector[3] 274s Target id: _axis.vector[2] 274s Target id: _full_frame.scan_id 274s Target id: scan_array_data 274s WARNING: no assignment to __dreltarget in 'scan_array_data' (this is OK for category methods) 274s __pyallitems = {'_diffrn_scan_simple.scan_id', '_diffrn_scan_simple.axis_id'} 274s print('names in cat = %s' % repr(__pyallitems)) 274s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 274s print('names in cat -> %s' % repr(__pycitems)) 274s if len(__pycitems)==0: 274s __pydummy = ciffile['_'] 274s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 274s print('After category creation, names in cat ->' + repr(__pycitems)) 274s 274s __loop_range1 = range(len(ciffile[__pycitems[0]])) 274s for __pi1 in __loop_range1: 274s __dreltarget.update({'_scan_array_data.scan_id':__dreltarget.get('_scan_array_data.scan_id',[])+[ciffile["_diffrn_scan_simple.scan_id"][__pi1]]}) 274s 274s 274s 274s Target id: _axis.offset 274s Target id: diffrn_scan_simple_frames 274s WARNING: no assignment to __dreltarget in 'diffrn_scan_simple_frames' (this is OK for category methods) 274s __pyallitems = {'_scan_array_data.scan_id', '_scan_array_data.array_data'} 274s print('names in cat = %s' % repr(__pyallitems)) 274s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 274s print('names in cat -> %s' % repr(__pycitems)) 274s if len(__pycitems)==0: 274s __pydummy = ciffile['_scan_array_data.scan_id'] 274s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 274s print('After category creation, names in cat ->' + repr(__pycitems)) 274s 274s __loop_range1 = range(len(ciffile[__pycitems[0]])) 274s for __pi1 in __loop_range1: 274s for frame_no in range(1,len( ciffile["_scan_array_data.array_data"][__pi1])+1,1): 274s __dreltarget.update({'_diffrn_scan_simple_frames.frame_number':__dreltarget.get('_diffrn_scan_simple_frames.frame_number',[])+[frame_no]}) 274s __dreltarget.update({'_diffrn_scan_simple_frames.array_data':__dreltarget.get('_diffrn_scan_simple_frames.array_data',[])+[ciffile["_scan_array_data.array_data"][__pi1][numpy.subtract(frame_no,1)]]}) 274s __dreltarget.update({'_diffrn_scan_simple_frames.scan_id':__dreltarget.get('_diffrn_scan_simple_frames.scan_id',[])+[ciffile["_scan_array_data.scan_id"][__pi1]]}) 274s __dreltarget.update({'_diffrn_scan_simple_frames.frame_id':__dreltarget.get('_diffrn_scan_simple_frames.frame_id',[])+[drel_runtime.drel_add('Frame',str( frame_no))]}) 274s __dreltarget.update({'_diffrn_scan_simple_frames.array_id':__dreltarget.get('_diffrn_scan_simple_frames.array_id',[])+['Array1']}) 274s __dreltarget.update({'_diffrn_scan_simple_frames.binary_id':__dreltarget.get('_diffrn_scan_simple_frames.binary_id',[])+[str( frame_no)]}) 274s __dreltarget.update({'_diffrn_scan_simple_frames.id':__dreltarget.get('_diffrn_scan_simple_frames.id',[])+[StarList([ciffile["_scan_array_data.scan_id"][__pi1],drel_runtime.drel_add('Frame',str( frame_no))])]}) 274s 274s 274s 274s 274s Target id: _diffrn_detector.number_of_elements 274s Found explicit loop category alias: dd for diffrn_detector 274s Target id: _array_structure_list.id 274s Target id: simple_array_axis 274s WARNING: no assignment to __dreltarget in 'simple_array_axis' (this is OK for category methods) 274s seen_sets = list() 274s seen_axes = list() 274s coupled_sets = list() 274s __pyallitems = {'_array_structure_list_axis.variant', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.id', '_array_structure_list_axis.angle', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.displacement'} 274s print('names in cat = %s' % repr(__pyallitems)) 274s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 274s print('names in cat -> %s' % repr(__pycitems)) 274s if len(__pycitems)==0: 274s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 274s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 274s print('After category creation, names in cat ->' + repr(__pycitems)) 274s 274s __loop_range1 = range(len(ciffile[__pycitems[0]])) 274s for __pi1 in __loop_range1: 274s if ciffile["_array_structure_list_axis.axis_id"][__pi1] not in seen_axes: 274s seen_axes = drel_runtime.aug_append(seen_axes,ciffile["_array_structure_list_axis.axis_id"][__pi1]) 274s 274s if ciffile["_array_structure_list_axis.axis_set_id"][__pi1] not in seen_sets: 274s seen_sets = drel_runtime.aug_append(seen_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 274s 274s else: 274s coupled_sets = drel_runtime.aug_append(coupled_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 274s 274s 274s 274s coupled_axes = list() 274s __pyallitems = {'_array_structure_list_axis.variant', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.id', '_array_structure_list_axis.angle', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.displacement'} 274s print('names in cat = %s' % repr(__pyallitems)) 274s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 274s print('names in cat -> %s' % repr(__pycitems)) 274s if len(__pycitems)==0: 274s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 274s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 274s print('After category creation, names in cat ->' + repr(__pycitems)) 274s 274s __loop_range2 = range(len(ciffile[__pycitems[0]])) 274s for __pi2 in __loop_range2: 274s if ciffile["_array_structure_list_axis.axis_set_id"][__pi2] in coupled_sets: 274s coupled_axes = drel_runtime.aug_append(coupled_axes,ciffile["_array_structure_list_axis.axis_id"][__pi2]) 274s 274s 274s __pyallitems = {'_axis.depends_on', '_axis.equipment_component', '_axis.vector[3]', '_axis.vector_convention2', '_axis.vector', '_axis.offset[3]', '_axis.key', '_axis.vector[2]', '_axis.rotation', '_axis.offset_convention2', '_axis.offset[1]', '_axis.id', '_axis.type', '_axis.offset[2]', '_axis.vector[1]', '_axis.system', '_axis.rotation_axis', '_axis.offset', '_axis.equipment'} 274s print('names in cat = %s' % repr(__pyallitems)) 274s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 274s print('names in cat -> %s' % repr(__pycitems)) 274s if len(__pycitems)==0: 274s __pydummy = ciffile['_axis.id'] 274s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 274s print('After category creation, names in cat ->' + repr(__pycitems)) 274s 274s __loop_range2 = range(len(ciffile[__pycitems[0]])) 274s for __pi2 in __loop_range2: 274s if ciffile["_axis.id"][__pi2] in seen_axes and ciffile["_axis.id"][__pi2] not in coupled_axes: 274s __dreltarget.update({'_simple_array_axis.id':__dreltarget.get('_simple_array_axis.id',[])+[ciffile["_axis.id"][__pi2]]}) 274s __dreltarget.update({'_simple_array_axis.vector':__dreltarget.get('_simple_array_axis.vector',[])+[ciffile["_axis.vector"][__pi2]]}) 274s __dreltarget.update({'_simple_array_axis.offset':__dreltarget.get('_simple_array_axis.offset',[])+[ciffile["_axis.offset"][__pi2]]}) 274s __dreltarget.update({'_simple_array_axis.type':__dreltarget.get('_simple_array_axis.type',[])+[ciffile["_axis.type"][__pi2]]}) 274s 274s 274s 274s 274s Target id: simple_data_axis 274s Set sub_subject to diffrn_scan 274s Set sub_subject to full_frame 274s Set sub_subject to diffrn_scan_simple 274s WARNING: no assignment to __dreltarget in 'simple_data_axis' (this is OK for category methods) 274s __pyallitems = {'_scan_array_data.scan_id', '_scan_array_data.array_data'} 274s print('names in cat = %s' % repr(__pyallitems)) 274s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 274s print('names in cat -> %s' % repr(__pycitems)) 274s if len(__pycitems)==0: 274s __pydummy = ciffile['_scan_array_data.scan_id'] 274s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 274s print('After category creation, names in cat ->' + repr(__pycitems)) 274s 274s __loop_range1 = range(len(ciffile[__pycitems[0]])) 274s for __pi1 in __loop_range1: 274s scan_id = ciffile["_scan_array_data.scan_id"][__pi1] 274s one_frame_id = getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan'),'_diffrn_scan.frame_id_start') 274s 274s frame_key = StarList([scan_id,one_frame_id]) 274s 274s one_array = getattr(ciffile.GetKeyedSemanticPacket(frame_key,'full_frame'),'_full_frame.array_id') 274s 274s maxprec = 0 274s 274s __pyallitems = {'_array_structure_list.array_section_id', '_array_structure_list.axis_set_id', '_array_structure_list.index', '_array_structure_list.array_id', '_array_structure_list.direction', '_array_structure_list.precedence', '_array_structure_list.dimension', '_array_structure_list.id'} 274s print('names in cat = %s' % repr(__pyallitems)) 274s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 274s print('names in cat -> %s' % repr(__pycitems)) 274s if len(__pycitems)==0: 274s __pydummy = ciffile['_array_structure_list.array_id'] 274s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 274s print('After category creation, names in cat ->' + repr(__pycitems)) 274s 274s __loop_range2 = range(len(ciffile[__pycitems[0]])) 274s for __pi2 in __loop_range2: 274s if ciffile["_array_structure_list.array_id"][__pi2]==one_array: 274s setid = ciffile["_array_structure_list.axis_set_id"][__pi2] 274s precedence = ciffile["_array_structure_list.precedence"][__pi2] 274s 274s maxprec = max( StarList([maxprec,precedence])) 274s 274s __pyallitems = {'_array_structure_list_axis.variant', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.id', '_array_structure_list_axis.angle', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.displacement'} 274s print('names in cat = %s' % repr(__pyallitems)) 274s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 274s print('names in cat -> %s' % repr(__pycitems)) 274s if len(__pycitems)==0: 274s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 274s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 274s print('After category creation, names in cat ->' + repr(__pycitems)) 274s 274s __loop_range3 = range(len(ciffile[__pycitems[0]])) 274s for __pi3 in __loop_range3: 274s if ciffile["_array_structure_list_axis.axis_set_id"][__pi3]==setid: 274s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 274s __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[ciffile["_array_structure_list_axis.axis_id"][__pi3]]}) 274s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[precedence]}) 274s 274s 274s 274s 274s 274s 274s 274s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 274s __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan_simple'),'_diffrn_scan_simple.axis_id')]}) 274s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[drel_runtime.drel_add(maxprec,1)]}) 274s 274s 274s 275s . 275s Target id: _scan_array_data.array_data 275s Found explicit loop category alias: sad for scan_array_data 275s Set sub_subject to diffrn_scan 275s Set sub_subject to diffrn_scan_frame 275s Set sub_subject to full_frame 275s Set sub_subject to array_data 275s Target id: _diffrn_data_frame.key 275s Found explicit loop category alias: ddf for diffrn_data_frame 275s Target id: _axis.vector[1] 275s Target id: _array_structure_list_axis.id 275s Target id: _diffrn_detector_element.key 275s Target id: _simple_array_axis.offset_convention2 275s Found explicit loop category alias: saa for simple_array_axis 275s Target id: _axis.offset_convention2 275s All recursive calls will set allow_defaults to False 275s Recursion watch: call stack: ['_diffrn_detector.id'] 275s Aliases for _diffrn_detector.id: [] 275s **Now populating category diffrn_detector from pulled-back category ['diffrn_detector_monolithic'] 275s Source dataname set: {'id'} 275s Target dataname set: {'gain_setting', 'layer_thickness', 'diffrn_id', 'id', 'make', 'number_of_axes', 'description', 'number_of_elements'} 275s Projecting through following datanames from diffrn_detector_monolithic to diffrn_detectorset() 275s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 275s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 275s Now storing {'_diffrn_detector.id': ['ADSCQ210-SN457'], '_diffrn_detector.number_of_elements': [1]} 275s Adding _diffrn_detector.id, found pre-existing names: [] 275s _diffrn_detector.id: is_value False provide_value False value ['ADSCQ210-SN457'] 275s _diffrn_detector.id: is_value False provide_value False value ['ADSCQ210-SN457'] 275s _diffrn_detector.id: is_value False provide_value False value ['ADSCQ210-SN457'] 275s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_detector_axis.id', '_detector_axis.type', '_detector_axis.equipment', '_detector_axis.depends_on', '_detector_axis.vector', '_detector_axis.offset'], 4: ['_goniometer_axis.id', '_goniometer_axis.type', '_goniometer_axis.equipment', '_goniometer_axis.depends_on', '_goniometer_axis.vector', '_goniometer_axis.offset'], 5: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 6: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 7: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 8: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 9: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 10: ['_full_frame.scan_id', '_full_frame.id', '_full_frame.detector_element_id', '_full_frame.detector_id', '_full_frame.array_id', '_full_frame.binary_id'], 11: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 12: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 13: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 14: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 15: ['_diffrn_detector_monolithic.id', '_diffrn_detector_monolithic.diffrn_id', '_diffrn_detector_monolithic.type', '_diffrn_detector_monolithic.details', '_diffrn_detector_monolithic.number_of_axes', '_diffrn_detector_monolithic.layer_thickness'], 16: ['_diffrn_detector_monolithic_element.id', '_diffrn_detector_monolithic_element.detector_id'], 17: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 18: ['_diffrn_detector.id']} 275s Adding _diffrn_detector.number_of_elements, found pre-existing names: ['_diffrn_detector.id'] 275s _diffrn_detector.id: is_value False provide_value False value ['ADSCQ210-SN457'] 275s _diffrn_detector.number_of_elements: is_value True provide_value False value [1] 275s Turning [1] into string 275s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_detector_axis.id', '_detector_axis.type', '_detector_axis.equipment', '_detector_axis.depends_on', '_detector_axis.vector', '_detector_axis.offset'], 4: ['_goniometer_axis.id', '_goniometer_axis.type', '_goniometer_axis.equipment', '_goniometer_axis.depends_on', '_goniometer_axis.vector', '_goniometer_axis.offset'], 5: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 6: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 7: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 8: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 9: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 10: ['_full_frame.scan_id', '_full_frame.id', '_full_frame.detector_element_id', '_full_frame.detector_id', '_full_frame.array_id', '_full_frame.binary_id'], 11: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 12: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 13: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 14: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 15: ['_diffrn_detector_monolithic.id', '_diffrn_detector_monolithic.diffrn_id', '_diffrn_detector_monolithic.type', '_diffrn_detector_monolithic.details', '_diffrn_detector_monolithic.number_of_axes', '_diffrn_detector_monolithic.layer_thickness'], 16: ['_diffrn_detector_monolithic_element.id', '_diffrn_detector_monolithic_element.detector_id'], 17: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 18: ['_diffrn_detector.id', '_diffrn_detector.number_of_elements']} 275s Fixing item order for [] 275s **Tried pullbacks, obtained for diffrn_detector {'_diffrn_detector.id': ['ADSCQ210-SN457'], '_diffrn_detector.number_of_elements': [1]} 275s Set _diffrn_detector.id to derived value ['ADSCQ210-SN457'] 275s _diffrn_detector.number_of_elements: is_value True provide_value False value [1] 275s Turning [1] into string 275s q,r = ['ADSCQ210-SN457'] , [1] 275s CIF_CORE3.0.06 is a DDLm dictionary 275s Import mode All applied to following frames 275s ['_diffrn_refln.counts_bg_1', '_atom_site_aniso.u_33', '_geom_hbond.atom_site_label_d', '_diffrn_orient_matrix.ub_22', '_atom_site.label_component_6', '_diffrn_standard_refln.index_k', '_atom_site_aniso.b_13', '_atom_type.element_symbol', '_geom_contact.atom_site_label_2', '_diffrn_orient_refln.angle_omega', '_reflns.limit_h_min', '_reflns.limit_l_min', '_exptl_crystal_face.diffr_kappa', '_atom_type_scat.hi_ang_fox_c2', '_diffrn_orient_matrix.ub_31', '_atom_site.cartn_x_su', '_geom_torsion.site_symmetry_4', '_atom_site_aniso.u_33_su', '_atom_type_scat.cromer_mann_b2', '_diffrn_orient_refln.angle_kappa', '_diffrn_refln.counts_total', '_atom_site_aniso.b_23_su', '_cell_measurement_refln.index_k', '_diffrn_reflns_transf_matrix.12', '_diffrn_orient_refln.angle_chi', '_atom_site.cartn_y_su', '_cell.length_a', '_diffrn_refln.index_k', '_atom_site_aniso.u_23_su', '_diffrn_orient_matrix.ub_32', '_diffrn_refln.angle_psi', '_atom_site.label_component_4', '_cell_measurement_refln.index_h', '_atom_site_aniso.b_22', '_cell.angle_gamma_su', '_cell_measurement_refln.index_l', '_geom_torsion.atom_site_label_2', '_exptl_crystal_face.diffr_chi', '_geom_angle.site_symmetry_3', '_diffrn_refln.index_h', '_exptl_crystal_face.diffr_psi', '_geom_angle.site_symmetry_1', '_atom_sites_cartn_transform.vec_2', '_cell.angle_beta', '_atom_sites_fract_transform.mat_22', '_atom_site_aniso.b_11_su', '_atom_sites_fract_transform.mat_13', '_reflns.limit_k_min', '_diffrn_reflns_transf_matrix.13', '_geom_bond.atom_site_label_1', '_diffrn_refln.counts_bg_2', '_diffrn_reflns.limit_l_min', '_atom_site_aniso.u_11', '_atom_sites_cartn_transform.mat_11', '_diffrn_orient_matrix.ub_13', '_diffrn_reflns.limit_l_max', '_atom_sites_fract_transform.mat_11', '_display_colour.blue', '_refln.index_l', '_diffrn_orient_refln.angle_psi', '_atom_sites_fract_transform.mat_23', '_atom_type.atomic_mass', '_atom_sites_fract_transform.mat_31', '_geom_angle.atom_site_label_3', '_atom_site_aniso.b_33', '_atom_site_aniso.b_11', '_diffrn_reflns_transf_matrix.11', '_geom_bond.site_symmetry_1', '_atom_site.fract_y_su', '_geom_torsion.atom_site_label_4', '_reflns.limit_l_max', '_atom_site.fract_z_su', '_diffrn_refln.counts_peak', '_space_group.name_h-m_ref', '_atom_site.label_component_2', '_cell.angle_beta_su', '_atom_site_aniso.u_23', '_geom_torsion.site_symmetry_2', '_diffrn_orient_refln.index_l', '_atom_sites_cartn_transform.mat_33', '_geom_torsion.atom_site_label_3', '_atom_site.label_component_1', '_atom_sites_cartn_transform.mat_31', '_geom_angle.atom_site_label_1', '_diffrn_orient_refln.index_k', '_atom_sites_fract_transform.mat_33', '_atom_site_aniso.u_11_su', '_atom_sites_cartn_transform.mat_23', '_cell.length_b_su', '_exptl_crystal_appearance.hue', '_atom_site.label_component_3', '_geom_bond.atom_site_label_2', '_atom_site.fract_z', '_cell.angle_alpha_su', '_diffrn_orient_matrix.ub_11', '_atom_sites_fract_transform.vec_3', '_display_colour.red', '_diffrn_reflns_transf_matrix.31', '_atom_site.fract_y', '_atom_site_aniso.b_13_su', '_geom_torsion.site_symmetry_3', '_diffrn_reflns.limit_h_min', '_diffrn_standard_refln.index_h', '_cell.angle_gamma', '_atom_site_aniso.u_13_su', '_atom_type_scat.hi_ang_fox_c1', '_diffrn_reflns_transf_matrix.22', '_atom_site.label', '_atom_type.electron_count', '_atom_type_scat.cromer_mann_c', '_diffrn_orient_refln.index_h', '_model_site.symop', '_atom_site_aniso.u_22', '_geom_angle.site_symmetry_2', '_atom_site.fract_x', '_atom_type.atomic_number', '_diffrn_orient_matrix.ub_23', '_atom_site.cartn_z', '_atom_sites_fract_transform.mat_12', '_diffrn_orient_matrix.ub_12', '_atom_type_scat.cromer_mann_b1', '_geom_hbond.site_symmetry_h', '_atom_type.display_colour', '_atom_site_aniso.b_12_su', '_diffrn_refln.angle_phi', '_diffrn_refln.angle_theta', '_reflns.limit_h_max', '_geom_torsion.atom_site_label_1', '_atom_type_scat.hi_ang_fox_c0', '_diffrn_source.target', '_geom_torsion.site_symmetry_1', '_geom_hbond.atom_site_label_h', '_diffrn_reflns_transf_matrix.23', '_atom_type_scat.dispersion_imag_mo', '_diffrn_orient_matrix.ub_33', '_atom_site_aniso.b_23', '_exptl_crystal_face.index_h', '_refln.index_k', '_diffrn_refln.counts_net', '_diffrn_orient_matrix.ub_21', '_atom_site.cartn_x', '_atom_sites_cartn_transform.vec_1', '_cell.angle_alpha', '_atom_type_scat.cromer_mann_b4', '_atom_site.fract_x_su', '_geom_hbond.site_symmetry_d', '_atom_sites_cartn_transform.mat_12', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.cromer_mann_a3', '_cell.length_c', '_reflns.limit_k_max', '_exptl_crystal_face.index_k', '_diffrn_reflns_transf_matrix.21', '_diffrn_refln.angle_kappa', '_atom_site_aniso.b_22_su', '_diffrn_orient_refln.angle_theta', '_cell.length_a_su', '_atom_site_aniso.u_12_su', '_atom_type_scat.cromer_mann_a2', '_geom_contact.site_symmetry_1', '_atom_sites_cartn_transform.vec_3', '_atom_type.radius_bond', '_atom_sites_cartn_transform.mat_22', '_atom_site.cartn_y', '_atom_sites_cartn_transform.mat_21', '_atom_type_scat.dispersion_real_cu', '_atom_sites_fract_transform.mat_32', '_geom_contact.atom_site_label_1', '_geom_hbond.site_symmetry_a', '_atom_site_aniso.b_33_su', '_diffrn_refln.angle_chi', '_atom_sites_cartn_transform.mat_32', '_atom_sites_fract_transform.vec_1', '_cell.length_b', '_atom_site.cartn_z_su', '_atom_type_scat.cromer_mann_b3', '_atom_site_aniso.u_13', '_diffrn_refln.index_l', '_diffrn_reflns_transf_matrix.32', '_atom_site_aniso.b_12', '_atom_sites_fract_transform.vec_2', '_atom_type_scat.hi_ang_fox_c3', '_diffrn_orient_refln.angle_phi', '_geom_contact.site_symmetry_2', '_atom_type_scat.cromer_mann_a1', '_diffrn_reflns.limit_k_min', '_display_colour.green', '_refln.index_h', '_atom_type_scat.dispersion_real_mo', '_diffrn_reflns.limit_h_max', '_geom_hbond.atom_site_label_a', '_diffrn_standard_refln.index_l', '_diffrn_refln.angle_omega', '_exptl_crystal_face.diffr_phi', '_atom_sites_cartn_transform.mat_13', '_exptl_crystal_face.index_l', '_model_site.display_colour', '_atom_site_aniso.u_22_su', '_cell.length_c_su', '_diffrn_reflns.limit_k_max', '_space_group.name_schoenflies', '_atom_type_scat.cromer_mann_a4', '_atom_site.label_component_0', '_atom_site.label_component_5', '_atom_site_aniso.u_12', '_geom_bond.site_symmetry_2', '_display_colour.hue', '_diffrn_reflns_transf_matrix.33', '_atom_sites_fract_transform.mat_21'] 275s TEMPL_ATTR1.4.08 is a DDLm dictionary 275s Import mode All applied to following frames 275s [] 275s Loopable cats:[] 275s Expansion list:{} 275s Expansion cat/obj values: {} 275s Keys for categories{} 275s Added file:///tmp/autopkgtest.Sdh1QQ/build.422/src/dictionaries/templ_attr.cif to cached dictionaries 275s COM_VAL1.4.05 is a DDLm dictionary 275s Import mode All applied to following frames 275s [] 275s Loopable cats:[] 275s Expansion list:{} 275s Expansion cat/obj values: {} 275s Keys for categories{} 275s Added file:///tmp/autopkgtest.Sdh1QQ/build.422/src/dictionaries/templ_enum.cif to cached dictionaries 275s Loopable cats:['diffrn_standard_refln', 'diffrn_radiation_wavelength', 'geom_hbond', 'diffrn_orient_refln', 'atom_site_aniso', 'space_group_wyckoff', 'publ_author', 'diffrn_attenuator', 'refine_ls_class', 'publ_manuscript_incl_extra', 'atom_type', 'model_site', 'audit_link', 'reflns_class', 'display_colour', 'valence_ref', 'journal_index', 'reflns_shell', 'publ_body', 'geom_contact', 'citation_author', 'valence_param', 'diffrn_refln', 'atom_type_scat', 'publ_contact_author', 'space_group_symop', 'diffrn_scale_group', 'geom_angle', 'cell_measurement_refln', 'geom_bond', 'chemical_conn_atom', 'reflns_scale', 'chemical_conn_bond', 'geom_torsion', 'exptl_crystal_face', 'citation', 'refln', 'citation_editor', 'audit_contact_author', 'audit_author', 'atom_site', 'diffrn_reflns_class', 'space_group_generator'] 275s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 275s Expansion cat/obj values: {('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12']} 276s Keys for categories{'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'publ_author': [['_publ_author.name']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'refine_ls_class': [['_refine_ls_class.code']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'model_site': [['_model_site.label', '_model_site.symop']], 'audit_link': [['_audit_link.block_code']], 'reflns_class': [['_reflns_class.code']], 'display_colour': [['_display_colour.hue']], 'valence_ref': [['_valence_ref.id']], 'journal_index': [['_journal_index.id']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'publ_body': [['_publ_body.label']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'valence_param': [['_valence_param.id']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'publ_contact_author': [['_publ_contact_author.name']], 'space_group_symop': [['_space_group_symop.id']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'reflns_scale': [['_reflns_scale.group_code']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'citation': [['_citation.id']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'audit_contact_author': [['_audit_contact_author.name']], 'audit_author': [['_audit_author.name']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'space_group_generator': [['_space_group_generator.key']]} 276s Doing full dictionary initialisation 276s Target id: _diffrn_orient_matrix.ubij 276s Found explicit loop category alias: o for diffrn_orient_matrix 276s Target id: _space_group_symop.r 276s Target id: _refln.sin_theta_over_lambda 276s Found explicit loop category alias: r for refln 276s Target id: _cell.atomic_mass 276s Target id: _cell.metric_tensor 276s Found explicit loop category alias: c for cell 276s Target id: _geom_hbond.distance_da 276s Found explicit loop category alias: g for geom_hbond 276s Found category used as item tag: subscribing 276s Set sub_subject to atom_site 276s Found category used as item tag: subscribing 276s Set sub_subject to atom_site 276s Target id: _display_colour.rgb 276s Found explicit loop category alias: c for display_colour 276s Target id: _atom_site.cartn_xyz 276s Found explicit loop category alias: a for atom_site 276s Target id: _atom_site_aniso.matrix_u 276s Found explicit loop category alias: a for atom_site_aniso 276s Target id: _refln.form_factor_table 276s Found explicit loop category alias: r for refln 276s Target id: _exptl_crystal.density_diffrn 276s Target id: _refine_ls.f_calc_precision 276s Target id: _atom_type_scat.dispersion 276s Found explicit loop category alias: s for atom_type_scat 276s Target id: _refine_diff.density_rms 276s Target id: _refln.a_calc 276s Target id: _refln.f_meas 276s Target id: _model_site.adp_matrix_beta 276s Found explicit loop category alias: m for model_site 276s Set sub_subject to atom_site 276s Set sub_subject to space_group_symop 276s Target id: _refln.f_meas_su 276s Target id: _space_group_symop.seitz_matrix 276s Target id: _refine_ls.r_factor_all 276s Target id: _atom_type_scat.cromer_mann_coeffs 276s Found explicit loop category alias: t for atom_type_scat 276s Target id: _geom_contact.distance 276s Found explicit loop category alias: c for geom_contact 276s Found category used as item tag: subscribing 276s Set sub_subject to atom_site 276s Target id: _atom_sites_cartn_transform.mat_11 276s Target id: atom_type 276s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 276s typelist = list() 276s __pyallitems = {'_atom_site.Cartn_y_su', '_atom_site.disorder_assembly', '_atom_site_aniso.B_23_su', '_atom_site.fract_y', '_atom_site_aniso.B_22', '_atom_site.calc_flag', '_atom_site.label_component_6', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_12', '_atom_site.Cartn_x_su', '_atom_site.refinement_flags_occupancy', '_atom_site.Cartn_z', '_atom_site.Cartn_x', '_atom_site.Cartn_y', '_atom_site_aniso.U_13_su', '_atom_site.U_iso_or_equiv', '_atom_site.type_symbol', '_atom_site.calc_attached_atom', '_atom_site.label', '_atom_site.Wyckoff_symbol', '_atom_site.constraints', '_atom_site.chemical_conn_number', '_atom_site.occupancy_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_23', '_atom_site_aniso.U_23_su', '_atom_site_aniso.matrix_B', '_atom_site.fract_x', '_atom_site_aniso.ratio', '_atom_site.fract_xyz', '_atom_site.tensor_beta', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.B_12_su', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22', '_atom_site.description', '_atom_site.fract_y_su', '_atom_site.fract_z_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_11_su', '_atom_site.label_component_2', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_11_su', '_atom_site.restraints', '_atom_site_aniso.U_11', '_atom_site_aniso.U_12_su', '_atom_site.adp_type', '_atom_site_aniso.B_22_su', '_atom_site.occupancy', '_atom_site_aniso.B_13', '_atom_site.label_component_1', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_12', '_atom_site.label_component_4', '_atom_site.disorder_group', '_atom_site.refinement_flags', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_23', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.B_33_su', '_atom_site.fract_x_su', '_atom_site.site_symmetry_order', '_atom_site.B_iso_or_equiv', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_11', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_13', '_atom_site.label_component_3', '_atom_site_aniso.B_33', '_atom_site.fract_z', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_0', '_atom_site_aniso.U_22_su', '_atom_site.label_component_5', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Cartn_z_su', '_atom_site.attached_hydrogens'} 276s print('names in cat = %s' % repr(__pyallitems)) 276s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 276s print('names in cat -> %s' % repr(__pycitems)) 276s if len(__pycitems)==0: 276s __pydummy = ciffile['_atom_site.label'] 276s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 276s print('After category creation, names in cat ->' + repr(__pycitems)) 276s 276s __loop_range1 = range(len(ciffile[__pycitems[0]])) 276s for __pi1 in __loop_range1: 276s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 276s if type not in typelist: 276s typelist = drel_runtime.aug_append(typelist,type) 276s 276s 276s 276s for type in copy(typelist): 276s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 276s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 276s 276s 276s 276s Target id: _cell.volume 276s Found explicit loop category alias: c for cell 276s Target id: model_site 276s Found category used as item tag: subscribing 276s Set sub_subject to atom_type 276s Found category used as item tag: subscribing 276s Set sub_subject to atom_type 276s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 276s atomlist = list() 276s __pyallitems = {'_atom_site.Cartn_y_su', '_atom_site.disorder_assembly', '_atom_site_aniso.B_23_su', '_atom_site.fract_y', '_atom_site_aniso.B_22', '_atom_site.calc_flag', '_atom_site.label_component_6', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_12', '_atom_site.Cartn_x_su', '_atom_site.refinement_flags_occupancy', '_atom_site.Cartn_z', '_atom_site.Cartn_x', '_atom_site.Cartn_y', '_atom_site_aniso.U_13_su', '_atom_site.U_iso_or_equiv', '_atom_site.type_symbol', '_atom_site.calc_attached_atom', '_atom_site.label', '_atom_site.Wyckoff_symbol', '_atom_site.constraints', '_atom_site.chemical_conn_number', '_atom_site.occupancy_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_23', '_atom_site_aniso.U_23_su', '_atom_site_aniso.matrix_B', '_atom_site.fract_x', '_atom_site_aniso.ratio', '_atom_site.fract_xyz', '_atom_site.tensor_beta', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.B_12_su', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22', '_atom_site.description', '_atom_site.fract_y_su', '_atom_site.fract_z_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_11_su', '_atom_site.label_component_2', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_11_su', '_atom_site.restraints', '_atom_site_aniso.U_11', '_atom_site_aniso.U_12_su', '_atom_site.adp_type', '_atom_site_aniso.B_22_su', '_atom_site.occupancy', '_atom_site_aniso.B_13', '_atom_site.label_component_1', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_12', '_atom_site.label_component_4', '_atom_site.disorder_group', '_atom_site.refinement_flags', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_23', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.B_33_su', '_atom_site.fract_x_su', '_atom_site.site_symmetry_order', '_atom_site.B_iso_or_equiv', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_11', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_13', '_atom_site.label_component_3', '_atom_site_aniso.B_33', '_atom_site.fract_z', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_0', '_atom_site_aniso.U_22_su', '_atom_site.label_component_5', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Cartn_z_su', '_atom_site.attached_hydrogens'} 276s print('names in cat = %s' % repr(__pyallitems)) 276s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 276s print('names in cat -> %s' % repr(__pycitems)) 276s if len(__pycitems)==0: 276s __pydummy = ciffile['_atom_site.label'] 276s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 276s print('After category creation, names in cat ->' + repr(__pycitems)) 276s 276s __loop_range1 = range(len(ciffile[__pycitems[0]])) 276s for __pi1 in __loop_range1: 276s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 276s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 276s 276s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 276s 276s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 276s 276s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 276s 276s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 276s 276s 276s molelist = list() 276s dmin = ciffile['_geom.bond_distance_min'] 276s m = 0 276s n = 0 276s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 276s if m1!=0: 276s continue 276s 276s m = drel_runtime.aug_add(m,1) 276s 276s n = drel_runtime.aug_add(n,1) 276s 276s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 276s 276s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 276s 276s while True: 276s connect = "no" 276s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 276s if m2!=m: 276s continue 276s 276s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 276s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 276s __pyallitems = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 276s print('names in cat = %s' % repr(__pyallitems)) 276s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 276s print('names in cat -> %s' % repr(__pycitems)) 276s if len(__pycitems)==0: 276s __pydummy = ciffile['_space_group_symop.id'] 276s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 276s print('After category creation, names in cat ->' + repr(__pycitems)) 276s 276s __loop_range2 = range(len(ciffile[__pycitems[0]])) 276s for ns in __loop_range2: 276s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 276s bxyz,tran = Closest( axyz,a2,ciffile) 276s 276s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 276s 276s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 276s 276s if d>dmin and d %s' % repr(__pycitems)) 276s if len(__pycitems)==0: 276s __pydummy = ciffile['_model_site.label'] 276s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 276s print('After category creation, names in cat ->' + repr(__pycitems)) 276s 276s __loop_range1 = range(len(ciffile[__pycitems[0]])) 276s for __pi1 in __loop_range1: 276s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 276s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 276s 276s __pyallitems = {'_model_site.index', '_model_site.type_symbol', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.radius_contact', '_model_site.adp_matrix_beta'} 276s print('names in cat = %s' % repr(__pyallitems)) 276s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 276s print('names in cat -> %s' % repr(__pycitems)) 276s if len(__pycitems)==0: 276s __pydummy = ciffile['_model_site.label'] 276s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 276s print('After category creation, names in cat ->' + repr(__pycitems)) 276s 276s __loop_range2 = range(len(ciffile[__pycitems[0]])) 276s for __pi2 in __loop_range2: 276s if ciffile["_model_site.symop"][__pi2]!='1_555': 276s continue 276s 276s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 276s 276s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 276s 276s label = ciffile["_model_site.label"][__pi2] 276s 276s __pyallitems = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 276s print('names in cat = %s' % repr(__pyallitems)) 276s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 276s print('names in cat -> %s' % repr(__pycitems)) 276s if len(__pycitems)==0: 276s __pydummy = ciffile['_space_group_symop.id'] 276s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 276s print('After category creation, names in cat ->' + repr(__pycitems)) 276s 276s __loop_range3 = range(len(ciffile[__pycitems[0]])) 276s for ns in __loop_range3: 276s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) 276s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 276s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 276s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 276s tran = list( StarList([i,j,k])) 276s bxyz = drel_runtime.drel_add(axyz,tran) 276s 276s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 276s 276s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 276s 276s if dradc: 276s continue 276s 276s 276s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 276s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 276s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 276s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 276s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 276s 276s 276s 276s 276s 276s 276s 276s 276s 276s 276s 276s 276s Target id: _exptl_crystal.f_000 276s Target id: _geom_hbond.angle_dha 276s Found explicit loop category alias: a for geom_hbond 276s Found category used as item tag: subscribing 276s Set sub_subject to atom_site 276s Target id: _atom_sites_cartn_transform.mat_23 276s Target id: _atom_type.key 276s Target id: _refln.a_meas 276s Target id: _refln.f_calc 276s Target id: _cell.reciprocal_angle_alpha 276s Found explicit loop category alias: c for cell 276s Target id: _refine_diff.density_min 276s Target id: _refln.f_squared_meas 276s Target id: _cell.reciprocal_vector_c 276s Found explicit loop category alias: c for cell 276s Target id: _cell.vector_b 276s Target id: _cell.reciprocal_orthogonal_matrix 276s Target id: _atom_type_scat.dispersion_imag 276s Found explicit loop category alias: q for atom_type_scat 276s Target id: _refln.b_meas 276s Target id: _atom_site.type_symbol 276s Target id: _refln.f_squared_calc 276s Target id: _atom_site.fract_xyz 276s Found explicit loop category alias: a for atom_site 276s Target id: _cell.reciprocal_length_c 276s Target id: _atom_site.tensor_beta 276s Found explicit loop category alias: a for atom_site 276s Target id: _model_site.radius_contact 276s Found explicit loop category alias: m for model_site 276s Found category used as item tag: subscribing 276s Set sub_subject to atom_type 276s Target id: _space_group.crystal_system 276s Target id: _space_group_symop.t 276s Target id: _cell.orthogonal_matrix 276s Found explicit loop category alias: c for cell 276s Target id: _reflns.limit_min 276s Found explicit loop category alias: t for reflns 276s Target id: _cell.reciprocal_metric_tensor 276s Found explicit loop category alias: c for cell 276s Target id: _exptl_crystal_face.hkl 276s Found explicit loop category alias: f for exptl_crystal_face 276s Target id: _atom_sites_fract_transform.matrix 276s Found explicit loop category alias: a for atom_sites_fract_transform 276s Target id: _atom_sites_fract_transform.vector 276s Found explicit loop category alias: t for atom_sites_fract_transform 276s Target id: _cell.reciprocal_angle_beta 276s Found explicit loop category alias: c for cell 276s Target id: _refln.d_spacing 276s Target id: _space_group_symop.id 276s Target id: _refln.intensity_calc 276s Target id: _atom_sites_cartn_transform.mat_12 276s Target id: _refln.phase_calc 276s Target id: geom_angle 276s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 276s dmin = ciffile['_geom.bond_distance_min'] 276s __pyallitems = {'_model_site.index', '_model_site.type_symbol', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.radius_contact', '_model_site.adp_matrix_beta'} 276s print('names in cat = %s' % repr(__pyallitems)) 276s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 276s print('names in cat -> %s' % repr(__pycitems)) 276s if len(__pycitems)==0: 276s __pydummy = ciffile['_model_site.label'] 276s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 276s print('After category creation, names in cat ->' + repr(__pycitems)) 276s 276s __loop_range1 = range(len(ciffile[__pycitems[0]])) 276s for i in __loop_range1: 276s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 276s __pyallitems = {'_model_site.index', '_model_site.type_symbol', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.radius_contact', '_model_site.adp_matrix_beta'} 276s print('names in cat = %s' % repr(__pyallitems)) 276s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 276s print('names in cat -> %s' % repr(__pycitems)) 276s if len(__pycitems)==0: 276s __pydummy = ciffile['_model_site.label'] 276s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 276s print('After category creation, names in cat ->' + repr(__pycitems)) 276s 276s __loop_range2 = range(len(ciffile[__pycitems[0]])) 276s for j in __loop_range2: 276s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 276s continue 276s 276s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 276s 276s d1 = numpy.linalg.norm( v1) 276s 276s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 276s continue 276s 276s 276s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 276s 276s __pyallitems = {'_model_site.index', '_model_site.type_symbol', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.radius_contact', '_model_site.adp_matrix_beta'} 276s print('names in cat = %s' % repr(__pyallitems)) 276s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 276s print('names in cat -> %s' % repr(__pycitems)) 276s if len(__pycitems)==0: 276s __pydummy = ciffile['_model_site.label'] 276s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 276s print('After category creation, names in cat ->' + repr(__pycitems)) 276s 276s __loop_range3 = range(len(ciffile[__pycitems[0]])) 276s __loop_range3 = [a for a in __loop_range3 if a > j] 276s for k in __loop_range3: 276s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 276s continue 276s 276s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 276s 276s d2 = numpy.linalg.norm( v2) 276s 276s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 276s continue 276s 276s 276s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 276s 276s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 276s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 276s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 276s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 276s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 276s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 276s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 276s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 276s 276s 276s 276s 276s 276s 276s 276s 276s Target id: _diffrn_reflns_transf_matrix.tij 276s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 276s Target id: _atom_site_aniso.matrix_b 276s Found explicit loop category alias: a for atom_site_aniso 276s Target id: _atom_type_scat.hi_ang_fox_coeffs 276s Found explicit loop category alias: t for atom_type_scat 276s Target id: _atom_type.number_in_cell 276s Found explicit loop category alias: t for atom_type 276s Target id: _geom_hbond.distance_ha 276s Found explicit loop category alias: g for geom_hbond 276s Found category used as item tag: subscribing 276s Set sub_subject to atom_site 276s Found category used as item tag: subscribing 276s Set sub_subject to atom_site 276s Target id: geom_bond 276s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 276s dmin = ciffile['_geom.bond_distance_min'] 276s __pyallitems = {'_model_site.index', '_model_site.type_symbol', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.radius_contact', '_model_site.adp_matrix_beta'} 276s print('names in cat = %s' % repr(__pyallitems)) 276s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 276s print('names in cat -> %s' % repr(__pycitems)) 276s if len(__pycitems)==0: 276s __pydummy = ciffile['_model_site.label'] 276s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 276s print('After category creation, names in cat ->' + repr(__pycitems)) 276s 276s __loop_range1 = range(len(ciffile[__pycitems[0]])) 276s for i in __loop_range1: 276s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 276s __pyallitems = {'_model_site.index', '_model_site.type_symbol', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.radius_contact', '_model_site.adp_matrix_beta'} 276s print('names in cat = %s' % repr(__pyallitems)) 276s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 276s print('names in cat -> %s' % repr(__pycitems)) 276s if len(__pycitems)==0: 276s __pydummy = ciffile['_model_site.label'] 276s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 276s print('After category creation, names in cat ->' + repr(__pycitems)) 276s 276s __loop_range2 = range(len(ciffile[__pycitems[0]])) 276s for j in __loop_range2: 276s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 276s continue 276s 276s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 276s 276s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 276s continue 276s 276s 276s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 276s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 276s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 276s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 276s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 276s 276s 276s 276s 276s 276s 276s Target id: _model_site.cartn_xyz 276s Found explicit loop category alias: m for model_site 276s Target id: _exptl_crystal.colour 276s Target id: _space_group_symop.rt 276s Target id: _cell.reciprocal_angle_gamma 276s Found explicit loop category alias: c for cell 276s Target id: _atom_sites_cartn_transform.mat_22 276s Target id: _atom_sites_cartn_transform.mat_21 276s Target id: _space_group.multiplicity 276s Target id: _cell.reciprocal_vector_a 276s Found explicit loop category alias: c for cell 276s Target id: geom_torsion 276s Syntax error at position 1410, line 134145 token =, value = 276s Surrounding text: .atom_site_label_1 = m1.label 276s .atom_site_label_2 *= m2.label 276s .atom_site_label_3 = m3.label 276s 276s Syntax error in method for geom_torsion; leaving as is 276s ("", 'SyntaxError()') 276s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 276s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 276s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 276s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 276s ~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 276s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 276s tok = call_errorfunc(self.errorfunc, errtoken, self) 276s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 276s r = errorfunc(token) 276s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 276s raise SyntaxError 276s None 276s Target id: _atom_sites_cartn_transform.mat_32 276s Target id: _diffrn_standard_refln.hkl 276s Found explicit loop category alias: d for diffrn_standard_refln 276s Target id: _refln.b_calc 276s Target id: _cell_measurement_refln.hkl 276s Found explicit loop category alias: c for cell_measurement_refln 276s Target id: _atom_type.radius_contact 276s Target id: _cell.reciprocal_length_a 276s Target id: _model_site.adp_eigen_system 276s Target id: _atom_type_scat.dispersion_real 276s Found explicit loop category alias: q for atom_type_scat 276s Target id: _model_site.radius_bond 276s Found explicit loop category alias: m for model_site 276s Found category used as item tag: subscribing 276s Set sub_subject to atom_type 276s Target id: _model_site.fract_xyz 276s Found explicit loop category alias: m for model_site 276s Found category used as item tag: subscribing 276s Set sub_subject to atom_site 276s Target id: _diffrn_orient_refln.hkl 276s Found explicit loop category alias: a for diffrn_orient_refln 276s Target id: _geom_bond.distance 276s Found explicit loop category alias: b for geom_bond 276s Found category used as item tag: subscribing 276s Set sub_subject to atom_site 276s Target id: _atom_sites_cartn_transform.mat_13 276s Target id: _refine_diff.density_max 276s Target id: _reflns.limit_max 276s Found explicit loop category alias: t for reflns 276s Target id: _cell.convert_uij_to_betaij 276s Found explicit loop category alias: c for cell 276s Target id: _refln.f_squared_meas_su 276s Target id: _atom_site_aniso.type_symbol 276s Target id: _geom_angle.value 276s Found explicit loop category alias: a for geom_angle 276s Found category used as item tag: subscribing 276s Set sub_subject to atom_site 276s Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] 276s Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] 276s Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 276s Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] 276s Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] 276s Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"] 276s Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] 276s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 276s def SymKey (s,ciffile): 276s if s=='.': 276s n = 1 276s 276s else: 276s n = int( s[0]) 276s 276s SymKey = n 276s 276s 276s return SymKey 276s 276s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 276s def Closest (v,w,ciffile): 276s d = numpy.subtract(v,w) 276s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 276s 276s Closest = list( [drel_runtime.drel_add(v,t),t]) 276s 276s 276s return Closest 276s 276s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 276s def AtomType (s,ciffile): 276s m = len( s) 276s n = 1 276s 276s if m>1 and s[1] not in '0123456789': 276s n = 2 276s 276s 276s if m>2 and s[2] in '+-': 276s n = 3 276s 276s 276s if m>3 and s[3] in '+-': 276s n = 4 276s 276s 276s AtomType = s[0:n] 276s 276s 276s return AtomType 276s 276s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 276s def SeitzFromJones (j,ciffile): 276s joneschrs = "123456xyz/,+- " 276s s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') 276s 276s axis = 0 276s 276s sign = 1 276s 276s inum = 0 276s 276s for i in range(0,numpy.subtract(len( j),1)+1,1): 276s c = j[i] 276s if c not in joneschrs: 276s print( 'illegal char in symmetry xyz') 276s 276s 276s if c==' ': 276s continue 276s 276s 276s if c==',': 276s axis = drel_runtime.aug_add(axis,1) 276s inum = 0 276s 276s sign = 1 276s 276s 276s elif c=='+': 276s sign = drel_runtime.drel_dot(+1,1) 276s 276s elif c=='-': 276s sign = drel_runtime.drel_dot(-1,1) 276s 276s elif c=='x': 276s s[axis,0] = sign 276s 276s elif c=='y': 276s s[axis,1] = sign 276s 276s elif c=='z': 276s s[axis,2] = sign 276s 276s else: 276s if inum==0: 276s m = int( c) 276s 276s if inum==1 and c!='/': 276s print( 'illegal num in symmetry xyz') 276s 276s 276s if inum==2: 276s n = int( c) 276s if n==5: 276s print( 'illegal translation in symmetry xyz') 276s 276s 276s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 276s 276s sign = 1 276s 276s 276s 276s inum = drel_runtime.aug_add(inum,1) 276s 276s 276s 276s 276s 276s SeitzFromJones = s 276s 276s 276s return SeitzFromJones 276s 276s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 276s def Symop (n,t,ciffile): 276s d = drel_runtime.drel_add(t,5) 276s Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) 276s 276s 276s return Symop 276s 276s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 276s def SymLat (s,ciffile): 276s if s[0]==' ': 276s v = StarList([5,5,5]) 276s 276s else: 276s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 276s 276s SymLat = numpy.subtract(v,5) 276s 276s 276s return SymLat 276s 276s Set sub_subject to space_group_symop 276s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 276s def SymEquiv (c,x,ciffile): 276s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 276s SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) 276s 276s 276s return SymEquiv 276s 276s demo_dic0.1.1 is a DDLm dictionary 276s Import mode All applied to following frames 276s [] 276s Loopable cats:['array_element_size', 'diffrn_radiation_wavelength', 'diffrn_refln', 'diffrn_data_frame', 'array_structure_list_section', 'diffrn_scan_frame', 'detector_axis', 'array_data', 'array_structure_list', 'diffrn_measurement_axis', 'diffrn_scan', 'diffrn_scan_frame_monitor', 'array_intensities', 'array_structure_list_axis', 'scan_array_data', 'diffrn_scan_simple_frames', 'diffrn_detector', 'diffrn_detector_axis', 'diffrn_measurement', 'simple_array_axis', 'simple_data_axis', 'diffrn_scan_frame_axis', 'diffrn_detector_element', 'diffrn_detector_monolithic', 'array_structure', 'diffrn_detector_monolithic_element', 'diffrn_scan_axis', 'diffrn_scan_simple', 'full_frame', 'axis', 'diffrn_radiation', 'goniometer_axis'] 276s Expansion list:{} 276s Expansion cat/obj values: {} 276s Keys for categories{'array_element_size': [['_array_element_size.array_id', '_array_element_size.index']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_refln': [['_diffrn_refln.diffrn_id', '_diffrn_refln.id', '_diffrn_refln.frame_id']], 'diffrn_data_frame': [['_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.scan_id']], 'array_structure_list_section': [['_array_structure_list_section.id', '_array_structure_list_section.array_id', '_array_structure_list_section.index']], 'diffrn_scan_frame': [['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id']], 'detector_axis': [['_detector_axis.id']], 'array_data': [['_array_data.binary_id']], 'array_structure_list': [['_array_structure_list.array_id', '_array_structure_list.index']], 'diffrn_measurement_axis': [['_diffrn_measurement_axis.measurement_device', '_diffrn_measurement_axis.measurement_id', '_diffrn_measurement_axis.axis_id']], 'diffrn_scan': [['_diffrn_scan.id']], 'diffrn_scan_frame_monitor': [['_diffrn_scan_frame_monitor.id', '_diffrn_scan_frame_monitor.detector_id', '_diffrn_scan_frame_monitor.scan_id', '_diffrn_scan_frame_monitor.frame_id']], 'array_intensities': [['_array_intensities.binary_id']], 'array_structure_list_axis': [['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id']], 'scan_array_data': [['_scan_array_data.scan_id']], 'diffrn_scan_simple_frames': [['_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_id']], 'diffrn_detector': [['_diffrn_detector.diffrn_id', '_diffrn_detector.id']], 'diffrn_detector_axis': [['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id']], 'diffrn_measurement': [['_diffrn_measurement.device', '_diffrn_measurement.diffrn_id', '_diffrn_measurement.id']], 'simple_array_axis': [['_detector_axis.id']], 'simple_data_axis': [['_simple_data_axis.id']], 'diffrn_scan_frame_axis': [['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id']], 'diffrn_detector_element': [['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id']], 'diffrn_detector_monolithic': [['_diffrn_detector_monolithic.id']], 'array_structure': [['_array_structure.id']], 'diffrn_detector_monolithic_element': [['_diffrn_detector_monolithic_element.key']], 'diffrn_scan_axis': [['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id']], 'diffrn_scan_simple': [['_diffrn_scan_simple.scan_id']], 'full_frame': [['_full_frame.id']], 'axis': [['_axis.id', '_axis.equipment']], 'diffrn_radiation': [['_diffrn_radiation.diffrn_id']], 'goniometer_axis': [['_goniometer_axis.id']]} 276s Doing full dictionary initialisation 276s Target id: _simple_array_axis.vector_convention2 276s Found explicit loop category alias: saa for simple_array_axis 276s Target id: _diffrn_scan_simple.axis_id 276s Found explicit loop category alias: dss for diffrn_scan_simple 276s Target id: _full_frame.frame_id 276s Target id: _axis.vector_convention2 276s Target id: _diffrn_scan.number_of_scanned_axes 276s Found explicit loop category alias: ds for diffrn_scan 276s Target id: _axis.key 276s Target id: diffrn_scan_frame 276s WARNING: no assignment to __dreltarget in 'diffrn_scan_frame' (this is OK for category methods) 276s __dreltarget.update({'_diffrn_scan_frame.scan_id':__dreltarget.get('_diffrn_scan_frame.scan_id',[])+[__w0]}) 276s __dreltarget.update({'_diffrn_scan_frame.frame_id':__dreltarget.get('_diffrn_scan_frame.frame_id',[])+[__w1]}) 276s __dreltarget.update({'_diffrn_scan_frame.frame_number':__dreltarget.get('_diffrn_scan_frame.frame_number',[])+[__w2]}) 276s 276s 276s 276s Target id: _diffrn_scan_simple_frames.id 276s Found explicit loop category alias: dssf for diffrn_scan_simple_frames 276s Target id: _diffrn_scan.frame_id_start 276s Found explicit loop category alias: ds for diffrn_scan 276s Target id: array_data 276s WARNING: no assignment to __dreltarget in 'array_data' (this is OK for category methods) 276s __pyallitems = {'_diffrn_scan_simple_frames.frame_number', '_diffrn_scan_simple_frames.array_data', '_diffrn_scan_simple_frames.array_id', '_diffrn_scan_simple_frames.element_id', '_diffrn_scan_simple_frames.scan_id', '_diffrn_scan_simple_frames.axis_id', '_diffrn_scan_simple_frames.frame_id', '_diffrn_scan_simple_frames.binary_id', '_diffrn_scan_simple_frames.id'} 276s print('names in cat = %s' % repr(__pyallitems)) 276s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 276s print('names in cat -> %s' % repr(__pycitems)) 276s if len(__pycitems)==0: 276s __pydummy = ciffile['_diffrn_scan_simple_frames.id'] 276s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 276s print('After category creation, names in cat ->' + repr(__pycitems)) 276s 276s __loop_range2 = range(len(ciffile[__pycitems[0]])) 276s for __pi2 in __loop_range2: 276s __dreltarget.update({'_array_data.array_id':__dreltarget.get('_array_data.array_id',[])+[ciffile["_diffrn_scan_simple_frames.array_id"][__pi2]]}) 276s __dreltarget.update({'_array_data.binary_id':__dreltarget.get('_array_data.binary_id',[])+[ciffile["_diffrn_scan_simple_frames.binary_id"][__pi2]]}) 276s __dreltarget.update({'_array_data.as_integers':__dreltarget.get('_array_data.as_integers',[])+[ciffile["_diffrn_scan_simple_frames.array_data"][__pi2]]}) 276s 276s 276s 276s 276s Target id: _axis.vector 276s Target id: _diffrn_detector_monolithic_element.key 276s Target id: _diffrn_scan_axis.key 276s Target id: _diffrn_scan_frame.key 276s Target id: _diffrn_data_frame.detector_element_key 276s Target id: _diffrn_scan.number_of_detectors 276s Target id: _full_frame.id 276s Target id: _axis.vector[3] 276s Target id: _axis.vector[2] 276s Target id: _full_frame.scan_id 276s Target id: scan_array_data 276s WARNING: no assignment to __dreltarget in 'scan_array_data' (this is OK for category methods) 276s __pyallitems = {'_diffrn_scan_simple.scan_id', '_diffrn_scan_simple.axis_id'} 276s print('names in cat = %s' % repr(__pyallitems)) 276s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 276s print('names in cat -> %s' % repr(__pycitems)) 276s if len(__pycitems)==0: 276s __pydummy = ciffile['_'] 276s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 276s print('After category creation, names in cat ->' + repr(__pycitems)) 276s 276s __loop_range1 = range(len(ciffile[__pycitems[0]])) 276s for __pi1 in __loop_range1: 276s __dreltarget.update({'_scan_array_data.scan_id':__dreltarget.get('_scan_array_data.scan_id',[])+[ciffile["_diffrn_scan_simple.scan_id"][__pi1]]}) 276s 276s 276s 276s Target id: _axis.offset 276s Target id: diffrn_scan_simple_frames 276s WARNING: no assignment to __dreltarget in 'diffrn_scan_simple_frames' (this is OK for category methods) 276s __pyallitems = {'_scan_array_data.scan_id', '_scan_array_data.array_data'} 276s print('names in cat = %s' % repr(__pyallitems)) 276s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 276s print('names in cat -> %s' % repr(__pycitems)) 276s if len(__pycitems)==0: 276s __pydummy = ciffile['_scan_array_data.scan_id'] 276s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 276s print('After category creation, names in cat ->' + repr(__pycitems)) 276s 276s __loop_range1 = range(len(ciffile[__pycitems[0]])) 276s for __pi1 in __loop_range1: 276s for frame_no in range(1,len( ciffile["_scan_array_data.array_data"][__pi1])+1,1): 276s __dreltarget.update({'_diffrn_scan_simple_frames.frame_number':__dreltarget.get('_diffrn_scan_simple_frames.frame_number',[])+[frame_no]}) 276s __dreltarget.update({'_diffrn_scan_simple_frames.array_data':__dreltarget.get('_diffrn_scan_simple_frames.array_data',[])+[ciffile["_scan_array_data.array_data"][__pi1][numpy.subtract(frame_no,1)]]}) 276s __dreltarget.update({'_diffrn_scan_simple_frames.scan_id':__dreltarget.get('_diffrn_scan_simple_frames.scan_id',[])+[ciffile["_scan_array_data.scan_id"][__pi1]]}) 276s __dreltarget.update({'_diffrn_scan_simple_frames.frame_id':__dreltarget.get('_diffrn_scan_simple_frames.frame_id',[])+[drel_runtime.drel_add('Frame',str( frame_no))]}) 276s __dreltarget.update({'_diffrn_scan_simple_frames.array_id':__dreltarget.get('_diffrn_scan_simple_frames.array_id',[])+['Array1']}) 276s __dreltarget.update({'_diffrn_scan_simple_frames.binary_id':__dreltarget.get('_diffrn_scan_simple_frames.binary_id',[])+[str( frame_no)]}) 276s __dreltarget.update({'_diffrn_scan_simple_frames.id':__dreltarget.get('_diffrn_scan_simple_frames.id',[])+[StarList([ciffile["_scan_array_data.scan_id"][__pi1],drel_runtime.drel_add('Frame',str( frame_no))])]}) 276s 276s 276s 276s 276s Target id: _diffrn_detector.number_of_elements 276s Found explicit loop category alias: dd for diffrn_detector 276s Target id: _array_structure_list.id 276s Target id: simple_array_axis 276s WARNING: no assignment to __dreltarget in 'simple_array_axis' (this is OK for category methods) 276s seen_sets = list() 276s seen_axes = list() 276s coupled_sets = list() 276s __pyallitems = {'_array_structure_list_axis.variant', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.id', '_array_structure_list_axis.angle', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.displacement'} 276s print('names in cat = %s' % repr(__pyallitems)) 276s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 276s print('names in cat -> %s' % repr(__pycitems)) 276s if len(__pycitems)==0: 276s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 276s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 276s print('After category creation, names in cat ->' + repr(__pycitems)) 276s 276s __loop_range1 = range(len(ciffile[__pycitems[0]])) 276s for __pi1 in __loop_range1: 276s if ciffile["_array_structure_list_axis.axis_id"][__pi1] not in seen_axes: 276s seen_axes = drel_runtime.aug_append(seen_axes,ciffile["_array_structure_list_axis.axis_id"][__pi1]) 276s 276s if ciffile["_array_structure_list_axis.axis_set_id"][__pi1] not in seen_sets: 276s seen_sets = drel_runtime.aug_append(seen_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 276s 276s else: 276s coupled_sets = drel_runtime.aug_append(coupled_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 276s 276s 276s 276s coupled_axes = list() 276s __pyallitems = {'_array_structure_list_axis.variant', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.id', '_array_structure_list_axis.angle', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.displacement'} 276s print('names in cat = %s' % repr(__pyallitems)) 276s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 276s print('names in cat -> %s' % repr(__pycitems)) 276s if len(__pycitems)==0: 276s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 276s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 276s print('After category creation, names in cat ->' + repr(__pycitems)) 276s 276s __loop_range2 = range(len(ciffile[__pycitems[0]])) 276s for __pi2 in __loop_range2: 276s if ciffile["_array_structure_list_axis.axis_set_id"][__pi2] in coupled_sets: 276s coupled_axes = drel_runtime.aug_append(coupled_axes,ciffile["_array_structure_list_axis.axis_id"][__pi2]) 276s 276s 276s __pyallitems = {'_axis.depends_on', '_axis.equipment_component', '_axis.vector[3]', '_axis.vector_convention2', '_axis.vector', '_axis.offset[3]', '_axis.key', '_axis.vector[2]', '_axis.rotation', '_axis.offset_convention2', '_axis.offset[1]', '_axis.id', '_axis.type', '_axis.offset[2]', '_axis.vector[1]', '_axis.system', '_axis.rotation_axis', '_axis.offset', '_axis.equipment'} 276s print('names in cat = %s' % repr(__pyallitems)) 276s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 276s print('names in cat -> %s' % repr(__pycitems)) 276s if len(__pycitems)==0: 276s __pydummy = ciffile['_axis.id'] 276s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 276s print('After category creation, names in cat ->' + repr(__pycitems)) 276s 276s __loop_range2 = range(len(ciffile[__pycitems[0]])) 276s for __pi2 in __loop_range2: 276s if ciffile["_axis.id"][__pi2] in seen_axes and ciffile["_axis.id"][__pi2] not in coupled_axes: 276s __dreltarget.update({'_simple_array_axis.id':__dreltarget.get('_simple_array_axis.id',[])+[ciffile["_axis.id"][__pi2]]}) 276s __dreltarget.update({'_simple_array_axis.vector':__dreltarget.get('_simple_array_axis.vector',[])+[ciffile["_axis.vector"][__pi2]]}) 276s __dreltarget.update({'_simple_array_axis.offset':__dreltarget.get('_simple_array_axis.offset',[])+[ciffile["_axis.offset"][__pi2]]}) 276s __dreltarget.update({'_simple_array_axis.type':__dreltarget.get('_simple_array_axis.type',[])+[ciffile["_axis.type"][__pi2]]}) 276s 276s 276s 276s 276s Target id: simple_data_axis 276s Set sub_subject to diffrn_scan 276s Set sub_subject to full_frame 276s Set sub_subject to diffrn_scan_simple 276s WARNING: no assignment to __dreltarget in 'simple_data_axis' (this is OK for category methods) 276s __pyallitems = {'_scan_array_data.scan_id', '_scan_array_data.array_data'} 276s print('names in cat = %s' % repr(__pyallitems)) 276s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 276s print('names in cat -> %s' % repr(__pycitems)) 276s if len(__pycitems)==0: 276s __pydummy = ciffile['_scan_array_data.scan_id'] 276s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 276s print('After category creation, names in cat ->' + repr(__pycitems)) 276s 276s __loop_range1 = range(len(ciffile[__pycitems[0]])) 276s for __pi1 in __loop_range1: 276s scan_id = ciffile["_scan_array_data.scan_id"][__pi1] 276s one_frame_id = getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan'),'_diffrn_scan.frame_id_start') 276s 276s frame_key = StarList([scan_id,one_frame_id]) 276s 276s one_array = getattr(ciffile.GetKeyedSemanticPacket(frame_key,'full_frame'),'_full_frame.array_id') 276s 276s maxprec = 0 276s 276s __pyallitems = {'_array_structure_list.array_section_id', '_array_structure_list.axis_set_id', '_array_structure_list.index', '_array_structure_list.array_id', '_array_structure_list.direction', '_array_structure_list.precedence', '_array_structure_list.dimension', '_array_structure_list.id'} 276s print('names in cat = %s' % repr(__pyallitems)) 276s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 276s print('names in cat -> %s' % repr(__pycitems)) 276s if len(__pycitems)==0: 276s __pydummy = ciffile['_array_structure_list.array_id'] 276s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 276s print('After category creation, names in cat ->' + repr(__pycitems)) 276s 276s __loop_range2 = range(len(ciffile[__pycitems[0]])) 276s for __pi2 in __loop_range2: 276s if ciffile["_array_structure_list.array_id"][__pi2]==one_array: 276s setid = ciffile["_array_structure_list.axis_set_id"][__pi2] 276s precedence = ciffile["_array_structure_list.precedence"][__pi2] 276s 276s maxprec = max( StarList([maxprec,precedence])) 276s 276s __pyallitems = {'_array_structure_list_axis.variant', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.id', '_array_structure_list_axis.angle', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.displacement'} 276s print('names in cat = %s' % repr(__pyallitems)) 276s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 276s print('names in cat -> %s' % repr(__pycitems)) 276s if len(__pycitems)==0: 276s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 276s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 276s print('After category creation, names in cat ->' + repr(__pycitems)) 276s 276s __loop_range3 = range(len(ciffile[__pycitems[0]])) 276s for __pi3 in __loop_range3: 276s if ciffile["_array_structure_list_axis.axis_set_id"][__pi3]==setid: 276s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 276s __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[ciffile["_array_structure_list_axis.axis_id"][__pi3]]}) 276s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[precedence]}) 276s 276s 276s 276s 276s 276s 276s 276s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 276s __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan_simple'),'_diffrn_scan_simple.axis_id')]}) 276s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[drel_runtime.drel_add(maxprec,1)]}) 276s 276s 276s 276s 276s Target id: _scan_array_data.array_data 276s Found explicit loop category alias: sad for scan_array_data 276s Set sub_subject to diffrn_scan 276s Set sub_subject to diffrn_scan_frame 276s Set sub_subject to full_frame 276s Set sub_subject to array_data 276s Target id: _diffrn_data_frame.key 276s Found explicit loop category alias: ddf for diffrn_data_frame 276s Target id: _axis.vector[1] 276s Target id: _array_structure_list_axis.id 276s Target id: _diffrn_detector_element.key 276s Target id: _simple_array_axis.offset_convention2 276s Found explicit loop category alias: saa for simple_array_axis 276s Target id: _axis.offset_convention2 276s All recursive calls will set allow_defaults to False 276s Recursion watch: call stack: ['_axis.key'] 276s Aliases for _axis.key: [] 276s **Now populating category axis from pulled-back category ['detector_axis', 'goniometer_axis'] 276s Source dataname set: {'vector', 'type', 'vector_convention2', 'id', 'offset'} 276s Target dataname set: {'offset_1', 'vector_convention2', 'offset_convention2', 'rotation_axis', 'system', 'vector_2', 'type', 'depends_on', 'rotation', 'offset_3', 'equipment_component', 'equipment', 'id', 'vector_1', 'key', 'vector', 'vector_3', 'offset', 'offset_2'} 276s Projecting through following datanames from detector_axis to axis{'vector', 'type', 'vector_convention2', 'offset'} 276s _detector_axis.vector: is_value False provide_value False value [['0', '0', '-1'], ['0', '1', '0'], ['1', '0', '0'], ['0', '1', '0'], ['1', '0', '0'], ['0', '1', '0']] 276s _detector_axis.type: is_value False provide_value False value ['translation', 'translation', 'translation', 'rotation', 'translation', 'translation'] 276s Recursion watch: call stack: ['_axis.key', '_detector_axis.vector_convention2'] 276s Aliases for _detector_axis.vector_convention2: [] 276s Warning: no way of deriving item _detector_axis.vector_convention2, allow_defaults is False 276s _detector_axis.offset: is_value False provide_value False value [['0', '0', '0'], ['0', '0', '0'], ['0', '0', '0'], ['0', '0', '0'], ['-105.108', '107.865', '0'], ['0', '0', '0']] 276s _detector_axis.id: is_value False provide_value False value [['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']] 276s _detector_axis.id: is_value False provide_value False value [['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']] 276s Source dataname set: {'offset', 'vector', 'type', 'id'} 276s Target dataname set: {'offset_1', 'vector_convention2', 'offset_convention2', 'rotation_axis', 'system', 'vector_2', 'type', 'depends_on', 'rotation', 'offset_3', 'equipment_component', 'equipment', 'id', 'vector_1', 'key', 'vector', 'vector_3', 'offset', 'offset_2'} 276s Projecting through following datanames from goniometer_axis to axis{'offset', 'vector', 'type'} 276s _goniometer_axis.offset: is_value False provide_value False value [['0', '0', '0']] 276s _goniometer_axis.vector: is_value False provide_value False value [['1', '0', '0']] 276s _goniometer_axis.type: is_value False provide_value False value ['rotation'] 276s _goniometer_axis.id: is_value False provide_value False value [['GONIOMETER_PHI', 'goniometer']] 276s Reverse filter: Updating _axis.offset: was [['0', '0', '0'], ['0', '0', '0'], ['0', '0', '0'], ['0', '0', '0'], ['-105.108', '107.865', '0'], ['0', '0', '0']] 276s Reverse filter: Updating _axis.vector: was [['0', '0', '-1'], ['0', '1', '0'], ['1', '0', '0'], ['0', '1', '0'], ['1', '0', '0'], ['0', '1', '0']] 276s Reverse filter: Updating _axis.type: was ['translation', 'translation', 'translation', 'rotation', 'translation', 'translation'] 276s _goniometer_axis.id: is_value False provide_value False value [['GONIOMETER_PHI', 'goniometer']] 276s Now storing {'_axis.key': [['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector'], ['GONIOMETER_PHI', 'goniometer']], '_axis.vector': [['0', '0', '-1'], ['0', '1', '0'], ['1', '0', '0'], ['0', '1', '0'], ['1', '0', '0'], ['0', '1', '0'], ['1', '0', '0']], '_axis.type': ['translation', 'translation', 'translation', 'rotation', 'translation', 'translation', 'rotation'], '_axis.offset': [['0', '0', '0'], ['0', '0', '0'], ['0', '0', '0'], ['0', '0', '0'], ['-105.108', '107.865', '0'], ['0', '0', '0'], ['0', '0', '0']], '_axis.equipment': ['detector', 'detector', 'detector', 'detector', 'detector', 'detector', 'goniometer']} 276s Adding _axis.key, found pre-existing names: [] 276s _axis.key: is_value False provide_value False value [['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector'], ['GONIOMETER_PHI', 'goniometer']] 276s _axis.key: is_value False provide_value False value [['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector'], ['GONIOMETER_PHI', 'goniometer']] 276s _axis.key: is_value False provide_value False value [['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector'], ['GONIOMETER_PHI', 'goniometer']] 276s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_detector_axis.id', '_detector_axis.type', '_detector_axis.equipment', '_detector_axis.depends_on', '_detector_axis.vector', '_detector_axis.offset'], 4: ['_goniometer_axis.id', '_goniometer_axis.type', '_goniometer_axis.equipment', '_goniometer_axis.depends_on', '_goniometer_axis.vector', '_goniometer_axis.offset'], 5: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 6: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 7: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 8: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 9: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 10: ['_full_frame.scan_id', '_full_frame.id', '_full_frame.detector_element_id', '_full_frame.detector_id', '_full_frame.array_id', '_full_frame.binary_id'], 11: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 12: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 13: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 14: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 15: ['_diffrn_detector_monolithic.id', '_diffrn_detector_monolithic.diffrn_id', '_diffrn_detector_monolithic.type', '_diffrn_detector_monolithic.details', '_diffrn_detector_monolithic.number_of_axes', '_diffrn_detector_monolithic.layer_thickness'], 16: ['_diffrn_detector_monolithic_element.id', '_diffrn_detector_monolithic_element.detector_id'], 17: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 18: ['_axis.key']} 276s Adding _axis.vector, found pre-existing names: ['_axis.key'] 276s _axis.key: is_value False provide_value False value [['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector'], ['GONIOMETER_PHI', 'goniometer']] 276s _axis.vector: is_value False provide_value False value [['0', '0', '-1'], ['0', '1', '0'], ['1', '0', '0'], ['0', '1', '0'], ['1', '0', '0'], ['0', '1', '0'], ['1', '0', '0']] 276s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_detector_axis.id', '_detector_axis.type', '_detector_axis.equipment', '_detector_axis.depends_on', '_detector_axis.vector', '_detector_axis.offset'], 4: ['_goniometer_axis.id', '_goniometer_axis.type', '_goniometer_axis.equipment', '_goniometer_axis.depends_on', '_goniometer_axis.vector', '_goniometer_axis.offset'], 5: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 6: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 7: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 8: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 9: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 10: ['_full_frame.scan_id', '_full_frame.id', '_full_frame.detector_element_id', '_full_frame.detector_id', '_full_frame.array_id', '_full_frame.binary_id'], 11: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 12: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 13: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 14: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 15: ['_diffrn_detector_monolithic.id', '_diffrn_detector_monolithic.diffrn_id', '_diffrn_detector_monolithic.type', '_diffrn_detector_monolithic.details', '_diffrn_detector_monolithic.number_of_axes', '_diffrn_detector_monolithic.layer_thickness'], 16: ['_diffrn_detector_monolithic_element.id', '_diffrn_detector_monolithic_element.detector_id'], 17: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 18: ['_axis.key', '_axis.vector']} 276s Adding _axis.type, found pre-existing names: ['_axis.key', '_axis.vector'] 276s _axis.key: is_value False provide_value False value [['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector'], ['GONIOMETER_PHI', 'goniometer']] 276s _axis.type: is_value False provide_value False value ['translation', 'translation', 'translation', 'rotation', 'translation', 'translation', 'rotation'] 276s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_detector_axis.id', '_detector_axis.type', '_detector_axis.equipment', '_detector_axis.depends_on', '_detector_axis.vector', '_detector_axis.offset'], 4: ['_goniometer_axis.id', '_goniometer_axis.type', '_goniometer_axis.equipment', '_goniometer_axis.depends_on', '_goniometer_axis.vector', '_goniometer_axis.offset'], 5: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 6: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 7: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 8: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 9: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 10: ['_full_frame.scan_id', '_full_frame.id', '_full_frame.detector_element_id', '_full_frame.detector_id', '_full_frame.array_id', '_full_frame.binary_id'], 11: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 12: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 13: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 14: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 15: ['_diffrn_detector_monolithic.id', '_diffrn_detector_monolithic.diffrn_id', '_diffrn_detector_monolithic.type', '_diffrn_detector_monolithic.details', '_diffrn_detector_monolithic.number_of_axes', '_diffrn_detector_monolithic.layer_thickness'], 16: ['_diffrn_detector_monolithic_element.id', '_diffrn_detector_monolithic_element.detector_id'], 17: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 18: ['_axis.key', '_axis.vector', '_axis.type']} 276s Adding _axis.offset, found pre-existing names: ['_axis.key', '_axis.vector', '_axis.type'] 276s _axis.key: is_value False provide_value False value [['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector'], ['GONIOMETER_PHI', 'goniometer']] 276s _axis.offset: is_value False provide_value False value [['0', '0', '0'], ['0', '0', '0'], ['0', '0', '0'], ['0', '0', '0'], ['-105.108', '107.865', '0'], ['0', '0', '0'], ['0', '0', '0']] 277s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_detector_axis.id', '_detector_axis.type', '_detector_axis.equipment', '_detector_axis.depends_on', '_detector_axis.vector', '_detector_axis.offset'], 4: ['_goniometer_axis.id', '_goniometer_axis.type', '_goniometer_axis.equipment', '_goniometer_axis.depends_on', '_goniometer_axis.vector', '_goniometer_axis.offset'], 5: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 6: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 7: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 8: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 9: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 10: ['_full_frame.scan_id', '_full_frame.id', '_full_frame.detector_element_id', '_full_frame.detector_id', '_full_frame.array_id', '_full_frame.binary_id'], 11: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 12: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 13: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 14: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 15: ['_diffrn_detector_monolithic.id', '_diffrn_detector_monolithic.diffrn_id', '_diffrn_detector_monolithic.type', '_diffrn_detector_monolithic.details', '_diffrn_detector_monolithic.number_of_axes', '_diffrn_detector_monolithic.layer_thickness'], 16: ['_diffrn_detector_monolithic_element.id', '_diffrn_detector_monolithic_element.detector_id'], 17: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 18: ['_axis.key', '_axis.vector', '_axis.type', '_axis.offset']}. 277s Adding _axis.equipment, found pre-existing names: ['_axis.key', '_axis.vector', '_axis.type', '_axis.offset'] 277s _axis.key: is_value False provide_value False value [['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector'], ['GONIOMETER_PHI', 'goniometer']] 277s _axis.equipment: is_value False provide_value False value ['detector', 'detector', 'detector', 'detector', 'detector', 'detector', 'goniometer'] 277s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_detector_axis.id', '_detector_axis.type', '_detector_axis.equipment', '_detector_axis.depends_on', '_detector_axis.vector', '_detector_axis.offset'], 4: ['_goniometer_axis.id', '_goniometer_axis.type', '_goniometer_axis.equipment', '_goniometer_axis.depends_on', '_goniometer_axis.vector', '_goniometer_axis.offset'], 5: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 6: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 7: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 8: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 9: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 10: ['_full_frame.scan_id', '_full_frame.id', '_full_frame.detector_element_id', '_full_frame.detector_id', '_full_frame.array_id', '_full_frame.binary_id'], 11: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 12: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 13: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 14: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 15: ['_diffrn_detector_monolithic.id', '_diffrn_detector_monolithic.diffrn_id', '_diffrn_detector_monolithic.type', '_diffrn_detector_monolithic.details', '_diffrn_detector_monolithic.number_of_axes', '_diffrn_detector_monolithic.layer_thickness'], 16: ['_diffrn_detector_monolithic_element.id', '_diffrn_detector_monolithic_element.detector_id'], 17: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 18: ['_axis.key', '_axis.vector', '_axis.type', '_axis.offset', '_axis.equipment']} 277s Fixing item order for ['_axis.key'] 277s **Tried pullbacks, obtained for axis {'_axis.key': [['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector'], ['GONIOMETER_PHI', 'goniometer']], '_axis.vector': [['0', '0', '-1'], ['0', '1', '0'], ['1', '0', '0'], ['0', '1', '0'], ['1', '0', '0'], ['0', '1', '0'], ['1', '0', '0']], '_axis.type': ['translation', 'translation', 'translation', 'rotation', 'translation', 'translation', 'rotation'], '_axis.offset': [['0', '0', '0'], ['0', '0', '0'], ['0', '0', '0'], ['0', '0', '0'], ['-105.108', '107.865', '0'], ['0', '0', '0'], ['0', '0', '0']], '_axis.equipment': ['detector', 'detector', 'detector', 'detector', 'detector', 'detector', 'goniometer']} 277s Set _axis.key to derived value [['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector'], ['GONIOMETER_PHI', 'goniometer']] 277s q ends up as:[['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector'], ['GONIOMETER_PHI', 'goniometer']] 277s CIF_CORE3.0.06 is a DDLm dictionary 277s Import mode All applied to following frames 278s ['_diffrn_refln.counts_bg_1', '_atom_site_aniso.u_33', '_geom_hbond.atom_site_label_d', '_diffrn_orient_matrix.ub_22', '_atom_site.label_component_6', '_diffrn_standard_refln.index_k', '_atom_site_aniso.b_13', '_atom_type.element_symbol', '_geom_contact.atom_site_label_2', '_diffrn_orient_refln.angle_omega', '_reflns.limit_h_min', '_reflns.limit_l_min', '_exptl_crystal_face.diffr_kappa', '_atom_type_scat.hi_ang_fox_c2', '_diffrn_orient_matrix.ub_31', '_atom_site.cartn_x_su', '_geom_torsion.site_symmetry_4', '_atom_site_aniso.u_33_su', '_atom_type_scat.cromer_mann_b2', '_diffrn_orient_refln.angle_kappa', '_diffrn_refln.counts_total', '_atom_site_aniso.b_23_su', '_cell_measurement_refln.index_k', '_diffrn_reflns_transf_matrix.12', '_diffrn_orient_refln.angle_chi', '_atom_site.cartn_y_su', '_cell.length_a', '_diffrn_refln.index_k', '_atom_site_aniso.u_23_su', '_diffrn_orient_matrix.ub_32', '_diffrn_refln.angle_psi', '_atom_site.label_component_4', '_cell_measurement_refln.index_h', '_atom_site_aniso.b_22', '_cell.angle_gamma_su', '_cell_measurement_refln.index_l', '_geom_torsion.atom_site_label_2', '_exptl_crystal_face.diffr_chi', '_geom_angle.site_symmetry_3', '_diffrn_refln.index_h', '_exptl_crystal_face.diffr_psi', '_geom_angle.site_symmetry_1', '_atom_sites_cartn_transform.vec_2', '_cell.angle_beta', '_atom_sites_fract_transform.mat_22', '_atom_site_aniso.b_11_su', '_atom_sites_fract_transform.mat_13', '_reflns.limit_k_min', '_diffrn_reflns_transf_matrix.13', '_geom_bond.atom_site_label_1', '_diffrn_refln.counts_bg_2', '_diffrn_reflns.limit_l_min', '_atom_site_aniso.u_11', '_atom_sites_cartn_transform.mat_11', '_diffrn_orient_matrix.ub_13', '_diffrn_reflns.limit_l_max', '_atom_sites_fract_transform.mat_11', '_display_colour.blue', '_refln.index_l', '_diffrn_orient_refln.angle_psi', '_atom_sites_fract_transform.mat_23', '_atom_type.atomic_mass', '_atom_sites_fract_transform.mat_31', '_geom_angle.atom_site_label_3', '_atom_site_aniso.b_33', '_atom_site_aniso.b_11', '_diffrn_reflns_transf_matrix.11', '_geom_bond.site_symmetry_1', '_atom_site.fract_y_su', '_geom_torsion.atom_site_label_4', '_reflns.limit_l_max', '_atom_site.fract_z_su', '_diffrn_refln.counts_peak', '_space_group.name_h-m_ref', '_atom_site.label_component_2', '_cell.angle_beta_su', '_atom_site_aniso.u_23', '_geom_torsion.site_symmetry_2', '_diffrn_orient_refln.index_l', '_atom_sites_cartn_transform.mat_33', '_geom_torsion.atom_site_label_3', '_atom_site.label_component_1', '_atom_sites_cartn_transform.mat_31', '_geom_angle.atom_site_label_1', '_diffrn_orient_refln.index_k', '_atom_sites_fract_transform.mat_33', '_atom_site_aniso.u_11_su', '_atom_sites_cartn_transform.mat_23', '_cell.length_b_su', '_exptl_crystal_appearance.hue', '_atom_site.label_component_3', '_geom_bond.atom_site_label_2', '_atom_site.fract_z', '_cell.angle_alpha_su', '_diffrn_orient_matrix.ub_11', '_atom_sites_fract_transform.vec_3', '_display_colour.red', '_diffrn_reflns_transf_matrix.31', '_atom_site.fract_y', '_atom_site_aniso.b_13_su', '_geom_torsion.site_symmetry_3', '_diffrn_reflns.limit_h_min', '_diffrn_standard_refln.index_h', '_cell.angle_gamma', '_atom_site_aniso.u_13_su', '_atom_type_scat.hi_ang_fox_c1', '_diffrn_reflns_transf_matrix.22', '_atom_site.label', '_atom_type.electron_count', '_atom_type_scat.cromer_mann_c', '_diffrn_orient_refln.index_h', '_model_site.symop', '_atom_site_aniso.u_22', '_geom_angle.site_symmetry_2', '_atom_site.fract_x', '_atom_type.atomic_number', '_diffrn_orient_matrix.ub_23', '_atom_site.cartn_z', '_atom_sites_fract_transform.mat_12', '_diffrn_orient_matrix.ub_12', '_atom_type_scat.cromer_mann_b1', '_geom_hbond.site_symmetry_h', '_atom_type.display_colour', '_atom_site_aniso.b_12_su', '_diffrn_refln.angle_phi', '_diffrn_refln.angle_theta', '_reflns.limit_h_max', '_geom_torsion.atom_site_label_1', '_atom_type_scat.hi_ang_fox_c0', '_diffrn_source.target', '_geom_torsion.site_symmetry_1', '_geom_hbond.atom_site_label_h', '_diffrn_reflns_transf_matrix.23', '_atom_type_scat.dispersion_imag_mo', '_diffrn_orient_matrix.ub_33', '_atom_site_aniso.b_23', '_exptl_crystal_face.index_h', '_refln.index_k', '_diffrn_refln.counts_net', '_diffrn_orient_matrix.ub_21', '_atom_site.cartn_x', '_atom_sites_cartn_transform.vec_1', '_cell.angle_alpha', '_atom_type_scat.cromer_mann_b4', '_atom_site.fract_x_su', '_geom_hbond.site_symmetry_d', '_atom_sites_cartn_transform.mat_12', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.cromer_mann_a3', '_cell.length_c', '_reflns.limit_k_max', '_exptl_crystal_face.index_k', '_diffrn_reflns_transf_matrix.21', '_diffrn_refln.angle_kappa', '_atom_site_aniso.b_22_su', '_diffrn_orient_refln.angle_theta', '_cell.length_a_su', '_atom_site_aniso.u_12_su', '_atom_type_scat.cromer_mann_a2', '_geom_contact.site_symmetry_1', '_atom_sites_cartn_transform.vec_3', '_atom_type.radius_bond', '_atom_sites_cartn_transform.mat_22', '_atom_site.cartn_y', '_atom_sites_cartn_transform.mat_21', '_atom_type_scat.dispersion_real_cu', '_atom_sites_fract_transform.mat_32', '_geom_contact.atom_site_label_1', '_geom_hbond.site_symmetry_a', '_atom_site_aniso.b_33_su', '_diffrn_refln.angle_chi', '_atom_sites_cartn_transform.mat_32', '_atom_sites_fract_transform.vec_1', '_cell.length_b', '_atom_site.cartn_z_su', '_atom_type_scat.cromer_mann_b3', '_atom_site_aniso.u_13', '_diffrn_refln.index_l', '_diffrn_reflns_transf_matrix.32', '_atom_site_aniso.b_12', '_atom_sites_fract_transform.vec_2', '_atom_type_scat.hi_ang_fox_c3', '_diffrn_orient_refln.angle_phi', '_geom_contact.site_symmetry_2', '_atom_type_scat.cromer_mann_a1', '_diffrn_reflns.limit_k_min', '_display_colour.green', '_refln.index_h', '_atom_type_scat.dispersion_real_mo', '_diffrn_reflns.limit_h_max', '_geom_hbond.atom_site_label_a', '_diffrn_standard_refln.index_l', '_diffrn_refln.angle_omega', '_exptl_crystal_face.diffr_phi', '_atom_sites_cartn_transform.mat_13', '_exptl_crystal_face.index_l', '_model_site.display_colour', '_atom_site_aniso.u_22_su', '_cell.length_c_su', '_diffrn_reflns.limit_k_max', '_space_group.name_schoenflies', '_atom_type_scat.cromer_mann_a4', '_atom_site.label_component_0', '_atom_site.label_component_5', '_atom_site_aniso.u_12', '_geom_bond.site_symmetry_2', '_display_colour.hue', '_diffrn_reflns_transf_matrix.33', '_atom_sites_fract_transform.mat_21'] 278s TEMPL_ATTR1.4.08 is a DDLm dictionary 278s Import mode All applied to following frames 278s [] 278s Loopable cats:[] 278s Expansion list:{} 278s Expansion cat/obj values: {} 278s Keys for categories{} 278s Added file:///tmp/autopkgtest.Sdh1QQ/build.422/src/dictionaries/templ_attr.cif to cached dictionaries 278s COM_VAL1.4.05 is a DDLm dictionary 278s Import mode All applied to following frames 278s [] 278s Loopable cats:[] 278s Expansion list:{} 278s Expansion cat/obj values: {} 278s Keys for categories{} 278s Added file:///tmp/autopkgtest.Sdh1QQ/build.422/src/dictionaries/templ_enum.cif to cached dictionaries 278s Loopable cats:['diffrn_standard_refln', 'diffrn_radiation_wavelength', 'geom_hbond', 'diffrn_orient_refln', 'atom_site_aniso', 'space_group_wyckoff', 'publ_author', 'diffrn_attenuator', 'refine_ls_class', 'publ_manuscript_incl_extra', 'atom_type', 'model_site', 'audit_link', 'reflns_class', 'display_colour', 'valence_ref', 'journal_index', 'reflns_shell', 'publ_body', 'geom_contact', 'citation_author', 'valence_param', 'diffrn_refln', 'atom_type_scat', 'publ_contact_author', 'space_group_symop', 'diffrn_scale_group', 'geom_angle', 'cell_measurement_refln', 'geom_bond', 'chemical_conn_atom', 'reflns_scale', 'chemical_conn_bond', 'geom_torsion', 'exptl_crystal_face', 'citation', 'refln', 'citation_editor', 'audit_contact_author', 'audit_author', 'atom_site', 'diffrn_reflns_class', 'space_group_generator'] 278s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 278s Expansion cat/obj values: {('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12']} 278s Keys for categories{'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'publ_author': [['_publ_author.name']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'refine_ls_class': [['_refine_ls_class.code']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'model_site': [['_model_site.label', '_model_site.symop']], 'audit_link': [['_audit_link.block_code']], 'reflns_class': [['_reflns_class.code']], 'display_colour': [['_display_colour.hue']], 'valence_ref': [['_valence_ref.id']], 'journal_index': [['_journal_index.id']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'publ_body': [['_publ_body.label']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'valence_param': [['_valence_param.id']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'publ_contact_author': [['_publ_contact_author.name']], 'space_group_symop': [['_space_group_symop.id']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'reflns_scale': [['_reflns_scale.group_code']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'citation': [['_citation.id']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'audit_contact_author': [['_audit_contact_author.name']], 'audit_author': [['_audit_author.name']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'space_group_generator': [['_space_group_generator.key']]} 278s Doing full dictionary initialisation 278s Target id: _diffrn_orient_matrix.ubij 278s Found explicit loop category alias: o for diffrn_orient_matrix 278s Target id: _space_group_symop.r 278s Target id: _refln.sin_theta_over_lambda 278s Found explicit loop category alias: r for refln 278s Target id: _cell.atomic_mass 278s Target id: _cell.metric_tensor 278s Found explicit loop category alias: c for cell 278s Target id: _geom_hbond.distance_da 278s Found explicit loop category alias: g for geom_hbond 278s Found category used as item tag: subscribing 278s Set sub_subject to atom_site 278s Found category used as item tag: subscribing 278s Set sub_subject to atom_site 278s Target id: _display_colour.rgb 278s Found explicit loop category alias: c for display_colour 278s Target id: _atom_site.cartn_xyz 278s Found explicit loop category alias: a for atom_site 278s Target id: _atom_site_aniso.matrix_u 278s Found explicit loop category alias: a for atom_site_aniso 278s Target id: _refln.form_factor_table 278s Found explicit loop category alias: r for refln 278s Target id: _exptl_crystal.density_diffrn 278s Target id: _refine_ls.f_calc_precision 278s Target id: _atom_type_scat.dispersion 278s Found explicit loop category alias: s for atom_type_scat 278s Target id: _refine_diff.density_rms 278s Target id: _refln.a_calc 278s Target id: _refln.f_meas 278s Target id: _model_site.adp_matrix_beta 278s Found explicit loop category alias: m for model_site 278s Set sub_subject to atom_site 278s Set sub_subject to space_group_symop 278s Target id: _refln.f_meas_su 278s Target id: _space_group_symop.seitz_matrix 278s Target id: _refine_ls.r_factor_all 278s Target id: _atom_type_scat.cromer_mann_coeffs 278s Found explicit loop category alias: t for atom_type_scat 278s Target id: _geom_contact.distance 278s Found explicit loop category alias: c for geom_contact 278s Found category used as item tag: subscribing 278s Set sub_subject to atom_site 278s Target id: _atom_sites_cartn_transform.mat_11 278s Target id: atom_type 278s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 278s typelist = list() 278s __pyallitems = {'_atom_site.Cartn_y_su', '_atom_site.disorder_assembly', '_atom_site_aniso.B_23_su', '_atom_site.fract_y', '_atom_site_aniso.B_22', '_atom_site.calc_flag', '_atom_site.label_component_6', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_12', '_atom_site.Cartn_x_su', '_atom_site.refinement_flags_occupancy', '_atom_site.Cartn_z', '_atom_site.Cartn_x', '_atom_site.Cartn_y', '_atom_site_aniso.U_13_su', '_atom_site.U_iso_or_equiv', '_atom_site.type_symbol', '_atom_site.calc_attached_atom', '_atom_site.label', '_atom_site.Wyckoff_symbol', '_atom_site.constraints', '_atom_site.chemical_conn_number', '_atom_site.occupancy_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_23', '_atom_site_aniso.U_23_su', '_atom_site_aniso.matrix_B', '_atom_site.fract_x', '_atom_site_aniso.ratio', '_atom_site.fract_xyz', '_atom_site.tensor_beta', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.B_12_su', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22', '_atom_site.description', '_atom_site.fract_y_su', '_atom_site.fract_z_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_11_su', '_atom_site.label_component_2', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_11_su', '_atom_site.restraints', '_atom_site_aniso.U_11', '_atom_site_aniso.U_12_su', '_atom_site.adp_type', '_atom_site_aniso.B_22_su', '_atom_site.occupancy', '_atom_site_aniso.B_13', '_atom_site.label_component_1', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_12', '_atom_site.label_component_4', '_atom_site.disorder_group', '_atom_site.refinement_flags', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_23', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.B_33_su', '_atom_site.fract_x_su', '_atom_site.site_symmetry_order', '_atom_site.B_iso_or_equiv', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_11', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_13', '_atom_site.label_component_3', '_atom_site_aniso.B_33', '_atom_site.fract_z', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_0', '_atom_site_aniso.U_22_su', '_atom_site.label_component_5', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Cartn_z_su', '_atom_site.attached_hydrogens'} 278s print('names in cat = %s' % repr(__pyallitems)) 278s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 278s print('names in cat -> %s' % repr(__pycitems)) 278s if len(__pycitems)==0: 278s __pydummy = ciffile['_atom_site.label'] 278s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 278s print('After category creation, names in cat ->' + repr(__pycitems)) 278s 278s __loop_range1 = range(len(ciffile[__pycitems[0]])) 278s for __pi1 in __loop_range1: 278s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 278s if type not in typelist: 278s typelist = drel_runtime.aug_append(typelist,type) 278s 278s 278s 278s for type in copy(typelist): 278s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 278s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 278s 278s 278s 278s Target id: _cell.volume 278s Found explicit loop category alias: c for cell 278s Target id: model_site 278s Found category used as item tag: subscribing 278s Set sub_subject to atom_type 278s Found category used as item tag: subscribing 278s Set sub_subject to atom_type 278s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 278s atomlist = list() 278s __pyallitems = {'_atom_site.Cartn_y_su', '_atom_site.disorder_assembly', '_atom_site_aniso.B_23_su', '_atom_site.fract_y', '_atom_site_aniso.B_22', '_atom_site.calc_flag', '_atom_site.label_component_6', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_12', '_atom_site.Cartn_x_su', '_atom_site.refinement_flags_occupancy', '_atom_site.Cartn_z', '_atom_site.Cartn_x', '_atom_site.Cartn_y', '_atom_site_aniso.U_13_su', '_atom_site.U_iso_or_equiv', '_atom_site.type_symbol', '_atom_site.calc_attached_atom', '_atom_site.label', '_atom_site.Wyckoff_symbol', '_atom_site.constraints', '_atom_site.chemical_conn_number', '_atom_site.occupancy_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_23', '_atom_site_aniso.U_23_su', '_atom_site_aniso.matrix_B', '_atom_site.fract_x', '_atom_site_aniso.ratio', '_atom_site.fract_xyz', '_atom_site.tensor_beta', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.B_12_su', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22', '_atom_site.description', '_atom_site.fract_y_su', '_atom_site.fract_z_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_11_su', '_atom_site.label_component_2', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_11_su', '_atom_site.restraints', '_atom_site_aniso.U_11', '_atom_site_aniso.U_12_su', '_atom_site.adp_type', '_atom_site_aniso.B_22_su', '_atom_site.occupancy', '_atom_site_aniso.B_13', '_atom_site.label_component_1', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_12', '_atom_site.label_component_4', '_atom_site.disorder_group', '_atom_site.refinement_flags', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_23', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.B_33_su', '_atom_site.fract_x_su', '_atom_site.site_symmetry_order', '_atom_site.B_iso_or_equiv', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_11', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_13', '_atom_site.label_component_3', '_atom_site_aniso.B_33', '_atom_site.fract_z', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_0', '_atom_site_aniso.U_22_su', '_atom_site.label_component_5', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Cartn_z_su', '_atom_site.attached_hydrogens'} 278s print('names in cat = %s' % repr(__pyallitems)) 278s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 278s print('names in cat -> %s' % repr(__pycitems)) 278s if len(__pycitems)==0: 278s __pydummy = ciffile['_atom_site.label'] 278s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 278s print('After category creation, names in cat ->' + repr(__pycitems)) 278s 278s __loop_range1 = range(len(ciffile[__pycitems[0]])) 278s for __pi1 in __loop_range1: 278s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 278s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 278s 278s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 278s 278s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 278s 278s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 278s 278s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 278s 278s 278s molelist = list() 278s dmin = ciffile['_geom.bond_distance_min'] 278s m = 0 278s n = 0 278s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 278s if m1!=0: 278s continue 278s 278s m = drel_runtime.aug_add(m,1) 278s 278s n = drel_runtime.aug_add(n,1) 278s 278s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 278s 278s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 278s 278s while True: 278s connect = "no" 278s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 278s if m2!=m: 278s continue 278s 278s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 278s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 278s __pyallitems = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 278s print('names in cat = %s' % repr(__pyallitems)) 278s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 278s print('names in cat -> %s' % repr(__pycitems)) 278s if len(__pycitems)==0: 278s __pydummy = ciffile['_space_group_symop.id'] 278s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 278s print('After category creation, names in cat ->' + repr(__pycitems)) 278s 278s __loop_range2 = range(len(ciffile[__pycitems[0]])) 278s for ns in __loop_range2: 278s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 278s bxyz,tran = Closest( axyz,a2,ciffile) 278s 278s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 278s 278s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 278s 278s if d>dmin and d %s' % repr(__pycitems)) 278s if len(__pycitems)==0: 278s __pydummy = ciffile['_model_site.label'] 278s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 278s print('After category creation, names in cat ->' + repr(__pycitems)) 278s 278s __loop_range1 = range(len(ciffile[__pycitems[0]])) 278s for __pi1 in __loop_range1: 278s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 278s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 278s 278s __pyallitems = {'_model_site.index', '_model_site.type_symbol', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.radius_contact', '_model_site.adp_matrix_beta'} 278s print('names in cat = %s' % repr(__pyallitems)) 278s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 278s print('names in cat -> %s' % repr(__pycitems)) 278s if len(__pycitems)==0: 278s __pydummy = ciffile['_model_site.label'] 278s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 278s print('After category creation, names in cat ->' + repr(__pycitems)) 278s 278s __loop_range2 = range(len(ciffile[__pycitems[0]])) 278s for __pi2 in __loop_range2: 278s if ciffile["_model_site.symop"][__pi2]!='1_555': 278s continue 278s 278s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 278s 278s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 278s 278s label = ciffile["_model_site.label"][__pi2] 278s 278s __pyallitems = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 278s print('names in cat = %s' % repr(__pyallitems)) 278s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 278s print('names in cat -> %s' % repr(__pycitems)) 278s if len(__pycitems)==0: 278s __pydummy = ciffile['_space_group_symop.id'] 278s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 278s print('After category creation, names in cat ->' + repr(__pycitems)) 278s 278s __loop_range3 = range(len(ciffile[__pycitems[0]])) 278s for ns in __loop_range3: 278s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) 278s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 278s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 278s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 278s tran = list( StarList([i,j,k])) 278s bxyz = drel_runtime.drel_add(axyz,tran) 278s 278s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 278s 278s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 278s 278s if dradc: 278s continue 278s 278s 278s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 278s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 278s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 278s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 278s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 278s 278s 278s 278s 278s 278s 278s 278s 278s 278s 278s 278s 278s Target id: _exptl_crystal.f_000 278s Target id: _geom_hbond.angle_dha 278s Found explicit loop category alias: a for geom_hbond 278s Found category used as item tag: subscribing 278s Set sub_subject to atom_site 278s Target id: _atom_sites_cartn_transform.mat_23 278s Target id: _atom_type.key 278s Target id: _refln.a_meas 278s Target id: _refln.f_calc 278s Target id: _cell.reciprocal_angle_alpha 278s Found explicit loop category alias: c for cell 278s Target id: _refine_diff.density_min 278s Target id: _refln.f_squared_meas 278s Target id: _cell.reciprocal_vector_c 278s Found explicit loop category alias: c for cell 278s Target id: _cell.vector_b 278s Target id: _cell.reciprocal_orthogonal_matrix 278s Target id: _atom_type_scat.dispersion_imag 278s Found explicit loop category alias: q for atom_type_scat 278s Target id: _refln.b_meas 278s Target id: _atom_site.type_symbol 278s Target id: _refln.f_squared_calc 278s Target id: _atom_site.fract_xyz 278s Found explicit loop category alias: a for atom_site 278s Target id: _cell.reciprocal_length_c 278s Target id: _atom_site.tensor_beta 278s Found explicit loop category alias: a for atom_site 278s Target id: _model_site.radius_contact 278s Found explicit loop category alias: m for model_site 278s Found category used as item tag: subscribing 278s Set sub_subject to atom_type 278s Target id: _space_group.crystal_system 278s Target id: _space_group_symop.t 278s Target id: _cell.orthogonal_matrix 278s Found explicit loop category alias: c for cell 278s Target id: _reflns.limit_min 278s Found explicit loop category alias: t for reflns 278s Target id: _cell.reciprocal_metric_tensor 278s Found explicit loop category alias: c for cell 278s Target id: _exptl_crystal_face.hkl 278s Found explicit loop category alias: f for exptl_crystal_face 278s Target id: _atom_sites_fract_transform.matrix 278s Found explicit loop category alias: a for atom_sites_fract_transform 278s Target id: _atom_sites_fract_transform.vector 278s Found explicit loop category alias: t for atom_sites_fract_transform 278s Target id: _cell.reciprocal_angle_beta 278s Found explicit loop category alias: c for cell 278s Target id: _refln.d_spacing 278s Target id: _space_group_symop.id 278s Target id: _refln.intensity_calc 278s Target id: _atom_sites_cartn_transform.mat_12 278s Target id: _refln.phase_calc 278s Target id: geom_angle 278s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 278s dmin = ciffile['_geom.bond_distance_min'] 278s __pyallitems = {'_model_site.index', '_model_site.type_symbol', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.radius_contact', '_model_site.adp_matrix_beta'} 278s print('names in cat = %s' % repr(__pyallitems)) 278s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 278s print('names in cat -> %s' % repr(__pycitems)) 278s if len(__pycitems)==0: 278s __pydummy = ciffile['_model_site.label'] 278s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 278s print('After category creation, names in cat ->' + repr(__pycitems)) 278s 278s __loop_range1 = range(len(ciffile[__pycitems[0]])) 278s for i in __loop_range1: 278s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 278s __pyallitems = {'_model_site.index', '_model_site.type_symbol', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.radius_contact', '_model_site.adp_matrix_beta'} 278s print('names in cat = %s' % repr(__pyallitems)) 278s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 278s print('names in cat -> %s' % repr(__pycitems)) 278s if len(__pycitems)==0: 278s __pydummy = ciffile['_model_site.label'] 278s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 278s print('After category creation, names in cat ->' + repr(__pycitems)) 278s 278s __loop_range2 = range(len(ciffile[__pycitems[0]])) 278s for j in __loop_range2: 278s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 278s continue 278s 278s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 278s 278s d1 = numpy.linalg.norm( v1) 278s 278s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 278s continue 278s 278s 278s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 278s 278s __pyallitems = {'_model_site.index', '_model_site.type_symbol', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.radius_contact', '_model_site.adp_matrix_beta'} 278s print('names in cat = %s' % repr(__pyallitems)) 278s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 278s print('names in cat -> %s' % repr(__pycitems)) 278s if len(__pycitems)==0: 278s __pydummy = ciffile['_model_site.label'] 278s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 278s print('After category creation, names in cat ->' + repr(__pycitems)) 278s 278s __loop_range3 = range(len(ciffile[__pycitems[0]])) 278s __loop_range3 = [a for a in __loop_range3 if a > j] 278s for k in __loop_range3: 278s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 278s continue 278s 278s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 278s 278s d2 = numpy.linalg.norm( v2) 278s 278s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 278s continue 278s 278s 278s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 278s 278s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 278s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 278s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 278s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 278s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 278s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 278s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 278s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 278s 278s 278s 278s 278s 278s 278s 278s 278s Target id: _diffrn_reflns_transf_matrix.tij 278s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 278s Target id: _atom_site_aniso.matrix_b 278s Found explicit loop category alias: a for atom_site_aniso 278s Target id: _atom_type_scat.hi_ang_fox_coeffs 278s Found explicit loop category alias: t for atom_type_scat 278s Target id: _atom_type.number_in_cell 278s Found explicit loop category alias: t for atom_type 278s Target id: _geom_hbond.distance_ha 278s Found explicit loop category alias: g for geom_hbond 278s Found category used as item tag: subscribing 278s Set sub_subject to atom_site 278s Found category used as item tag: subscribing 278s Set sub_subject to atom_site 278s Target id: geom_bond 278s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 278s dmin = ciffile['_geom.bond_distance_min'] 278s __pyallitems = {'_model_site.index', '_model_site.type_symbol', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.radius_contact', '_model_site.adp_matrix_beta'} 278s print('names in cat = %s' % repr(__pyallitems)) 278s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 278s print('names in cat -> %s' % repr(__pycitems)) 278s if len(__pycitems)==0: 278s __pydummy = ciffile['_model_site.label'] 278s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 278s print('After category creation, names in cat ->' + repr(__pycitems)) 278s 278s __loop_range1 = range(len(ciffile[__pycitems[0]])) 278s for i in __loop_range1: 278s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 278s __pyallitems = {'_model_site.index', '_model_site.type_symbol', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.radius_contact', '_model_site.adp_matrix_beta'} 278s print('names in cat = %s' % repr(__pyallitems)) 278s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 278s print('names in cat -> %s' % repr(__pycitems)) 278s if len(__pycitems)==0: 278s __pydummy = ciffile['_model_site.label'] 278s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 278s print('After category creation, names in cat ->' + repr(__pycitems)) 278s 278s __loop_range2 = range(len(ciffile[__pycitems[0]])) 278s for j in __loop_range2: 278s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 278s continue 278s 278s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 278s 278s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 278s continue 278s 278s 278s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 278s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 278s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 278s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 278s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 278s 278s 278s 278s 278s 278s 278s Target id: _model_site.cartn_xyz 278s Found explicit loop category alias: m for model_site 278s Target id: _exptl_crystal.colour 278s Target id: _space_group_symop.rt 278s Target id: _cell.reciprocal_angle_gamma 278s Found explicit loop category alias: c for cell 278s Target id: _atom_sites_cartn_transform.mat_22 278s Target id: _atom_sites_cartn_transform.mat_21 278s Target id: _space_group.multiplicity 278s Target id: _cell.reciprocal_vector_a 278s Found explicit loop category alias: c for cell 278s Target id: geom_torsion 278s Syntax error at position 1410, line 140866 token =, value = 278s Surrounding text: .atom_site_label_1 = m1.label 278s .atom_site_label_2 *= m2.label 278s .atom_site_label_3 = m3.label 278s 278s Syntax error in method for geom_torsion; leaving as is 278s ("", 'SyntaxError()') 278s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 278s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 278s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 278s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 278s ~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 278s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 278s tok = call_errorfunc(self.errorfunc, errtoken, self) 278s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 278s r = errorfunc(token) 278s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 278s raise SyntaxError 278s None 278s Target id: _atom_sites_cartn_transform.mat_32 278s Target id: _diffrn_standard_refln.hkl 278s Found explicit loop category alias: d for diffrn_standard_refln 278s Target id: _refln.b_calc 278s Target id: _cell_measurement_refln.hkl 278s Found explicit loop category alias: c for cell_measurement_refln 278s Target id: _atom_type.radius_contact 278s Target id: _cell.reciprocal_length_a 278s Target id: _model_site.adp_eigen_system 278s Target id: _atom_type_scat.dispersion_real 278s Found explicit loop category alias: q for atom_type_scat 278s Target id: _model_site.radius_bond 278s Found explicit loop category alias: m for model_site 278s Found category used as item tag: subscribing 278s Set sub_subject to atom_type 278s Target id: _model_site.fract_xyz 278s Found explicit loop category alias: m for model_site 278s Found category used as item tag: subscribing 278s Set sub_subject to atom_site 278s Target id: _diffrn_orient_refln.hkl 278s Found explicit loop category alias: a for diffrn_orient_refln 278s Target id: _geom_bond.distance 278s Found explicit loop category alias: b for geom_bond 278s Found category used as item tag: subscribing 278s Set sub_subject to atom_site 278s Target id: _atom_sites_cartn_transform.mat_13 278s Target id: _refine_diff.density_max 278s Target id: _reflns.limit_max 278s Found explicit loop category alias: t for reflns 278s Target id: _cell.convert_uij_to_betaij 278s Found explicit loop category alias: c for cell 278s Target id: _refln.f_squared_meas_su 278s Target id: _atom_site_aniso.type_symbol 278s Target id: _geom_angle.value 278s Found explicit loop category alias: a for geom_angle 278s Found category used as item tag: subscribing 278s Set sub_subject to atom_site 278s Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] 278s Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] 278s Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 278s Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] 278s Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] 278s Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"] 278s Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] 278s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 278s def SymKey (s,ciffile): 278s if s=='.': 278s n = 1 278s 278s else: 278s n = int( s[0]) 278s 278s SymKey = n 278s 278s 278s return SymKey 278s 278s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 278s def Closest (v,w,ciffile): 278s d = numpy.subtract(v,w) 278s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 278s 278s Closest = list( [drel_runtime.drel_add(v,t),t]) 278s 278s 278s return Closest 278s 278s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 278s def AtomType (s,ciffile): 278s m = len( s) 278s n = 1 278s 278s if m>1 and s[1] not in '0123456789': 278s n = 2 278s 278s 278s if m>2 and s[2] in '+-': 278s n = 3 278s 278s 278s if m>3 and s[3] in '+-': 278s n = 4 278s 278s 278s AtomType = s[0:n] 278s 278s 278s return AtomType 278s 278s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 278s def SeitzFromJones (j,ciffile): 278s joneschrs = "123456xyz/,+- " 278s s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') 278s 278s axis = 0 278s 278s sign = 1 278s 278s inum = 0 278s 278s for i in range(0,numpy.subtract(len( j),1)+1,1): 278s c = j[i] 278s if c not in joneschrs: 278s print( 'illegal char in symmetry xyz') 278s 278s 278s if c==' ': 278s continue 278s 278s 278s if c==',': 278s axis = drel_runtime.aug_add(axis,1) 278s inum = 0 278s 278s sign = 1 278s 278s 278s elif c=='+': 278s sign = drel_runtime.drel_dot(+1,1) 278s 278s elif c=='-': 278s sign = drel_runtime.drel_dot(-1,1) 278s 278s elif c=='x': 278s s[axis,0] = sign 278s 278s elif c=='y': 278s s[axis,1] = sign 278s 278s elif c=='z': 278s s[axis,2] = sign 278s 278s else: 278s if inum==0: 278s m = int( c) 278s 278s if inum==1 and c!='/': 278s print( 'illegal num in symmetry xyz') 278s 278s 278s if inum==2: 278s n = int( c) 278s if n==5: 278s print( 'illegal translation in symmetry xyz') 278s 278s 278s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 278s 278s sign = 1 278s 278s 278s 278s inum = drel_runtime.aug_add(inum,1) 278s 278s 278s 278s 278s 278s SeitzFromJones = s 278s 278s 278s return SeitzFromJones 278s 278s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 278s def Symop (n,t,ciffile): 278s d = drel_runtime.drel_add(t,5) 278s Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) 278s 278s 278s return Symop 278s 278s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 278s def SymLat (s,ciffile): 278s if s[0]==' ': 278s v = StarList([5,5,5]) 278s 278s else: 278s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 278s 278s SymLat = numpy.subtract(v,5) 278s 278s 278s return SymLat 278s 278s Set sub_subject to space_group_symop 278s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 278s def SymEquiv (c,x,ciffile): 278s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 278s SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) 278s 278s 278s return SymEquiv 278s 278s demo_dic0.1.1 is a DDLm dictionary 278s Import mode All applied to following frames 278s [] 278s Loopable cats:['array_element_size', 'diffrn_radiation_wavelength', 'diffrn_refln', 'diffrn_data_frame', 'array_structure_list_section', 'diffrn_scan_frame', 'detector_axis', 'array_data', 'array_structure_list', 'diffrn_measurement_axis', 'diffrn_scan', 'diffrn_scan_frame_monitor', 'array_intensities', 'array_structure_list_axis', 'scan_array_data', 'diffrn_scan_simple_frames', 'diffrn_detector', 'diffrn_detector_axis', 'diffrn_measurement', 'simple_array_axis', 'simple_data_axis', 'diffrn_scan_frame_axis', 'diffrn_detector_element', 'diffrn_detector_monolithic', 'array_structure', 'diffrn_detector_monolithic_element', 'diffrn_scan_axis', 'diffrn_scan_simple', 'full_frame', 'axis', 'diffrn_radiation', 'goniometer_axis'] 278s Expansion list:{} 278s Expansion cat/obj values: {} 278s Keys for categories{'array_element_size': [['_array_element_size.array_id', '_array_element_size.index']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_refln': [['_diffrn_refln.diffrn_id', '_diffrn_refln.id', '_diffrn_refln.frame_id']], 'diffrn_data_frame': [['_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.scan_id']], 'array_structure_list_section': [['_array_structure_list_section.id', '_array_structure_list_section.array_id', '_array_structure_list_section.index']], 'diffrn_scan_frame': [['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id']], 'detector_axis': [['_detector_axis.id']], 'array_data': [['_array_data.binary_id']], 'array_structure_list': [['_array_structure_list.array_id', '_array_structure_list.index']], 'diffrn_measurement_axis': [['_diffrn_measurement_axis.measurement_device', '_diffrn_measurement_axis.measurement_id', '_diffrn_measurement_axis.axis_id']], 'diffrn_scan': [['_diffrn_scan.id']], 'diffrn_scan_frame_monitor': [['_diffrn_scan_frame_monitor.id', '_diffrn_scan_frame_monitor.detector_id', '_diffrn_scan_frame_monitor.scan_id', '_diffrn_scan_frame_monitor.frame_id']], 'array_intensities': [['_array_intensities.binary_id']], 'array_structure_list_axis': [['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id']], 'scan_array_data': [['_scan_array_data.scan_id']], 'diffrn_scan_simple_frames': [['_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_id']], 'diffrn_detector': [['_diffrn_detector.diffrn_id', '_diffrn_detector.id']], 'diffrn_detector_axis': [['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id']], 'diffrn_measurement': [['_diffrn_measurement.device', '_diffrn_measurement.diffrn_id', '_diffrn_measurement.id']], 'simple_array_axis': [['_detector_axis.id']], 'simple_data_axis': [['_simple_data_axis.id']], 'diffrn_scan_frame_axis': [['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id']], 'diffrn_detector_element': [['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id']], 'diffrn_detector_monolithic': [['_diffrn_detector_monolithic.id']], 'array_structure': [['_array_structure.id']], 'diffrn_detector_monolithic_element': [['_diffrn_detector_monolithic_element.key']], 'diffrn_scan_axis': [['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id']], 'diffrn_scan_simple': [['_diffrn_scan_simple.scan_id']], 'full_frame': [['_full_frame.id']], 'axis': [['_axis.id', '_axis.equipment']], 'diffrn_radiation': [['_diffrn_radiation.diffrn_id']], 'goniometer_axis': [['_goniometer_axis.id']]} 278s Doing full dictionary initialisation 278s Target id: _simple_array_axis.vector_convention2 278s Found explicit loop category alias: saa for simple_array_axis 278s Target id: _diffrn_scan_simple.axis_id 278s Found explicit loop category alias: dss for diffrn_scan_simple 278s Target id: _full_frame.frame_id 278s Target id: _axis.vector_convention2 278s Target id: _diffrn_scan.number_of_scanned_axes 278s Found explicit loop category alias: ds for diffrn_scan 278s Target id: _axis.key 278s Target id: diffrn_scan_frame 278s WARNING: no assignment to __dreltarget in 'diffrn_scan_frame' (this is OK for category methods) 278s __dreltarget.update({'_diffrn_scan_frame.scan_id':__dreltarget.get('_diffrn_scan_frame.scan_id',[])+[__w0]}) 278s __dreltarget.update({'_diffrn_scan_frame.frame_id':__dreltarget.get('_diffrn_scan_frame.frame_id',[])+[__w1]}) 278s __dreltarget.update({'_diffrn_scan_frame.frame_number':__dreltarget.get('_diffrn_scan_frame.frame_number',[])+[__w2]}) 278s 278s 278s 278s Target id: _diffrn_scan_simple_frames.id 278s Found explicit loop category alias: dssf for diffrn_scan_simple_frames 278s Target id: _diffrn_scan.frame_id_start 278s Found explicit loop category alias: ds for diffrn_scan 278s Target id: array_data 278s WARNING: no assignment to __dreltarget in 'array_data' (this is OK for category methods) 278s __pyallitems = {'_diffrn_scan_simple_frames.frame_number', '_diffrn_scan_simple_frames.array_data', '_diffrn_scan_simple_frames.array_id', '_diffrn_scan_simple_frames.element_id', '_diffrn_scan_simple_frames.scan_id', '_diffrn_scan_simple_frames.axis_id', '_diffrn_scan_simple_frames.frame_id', '_diffrn_scan_simple_frames.binary_id', '_diffrn_scan_simple_frames.id'} 278s print('names in cat = %s' % repr(__pyallitems)) 278s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 278s print('names in cat -> %s' % repr(__pycitems)) 278s if len(__pycitems)==0: 278s __pydummy = ciffile['_diffrn_scan_simple_frames.id'] 278s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 278s print('After category creation, names in cat ->' + repr(__pycitems)) 278s 278s __loop_range2 = range(len(ciffile[__pycitems[0]])) 278s for __pi2 in __loop_range2: 278s __dreltarget.update({'_array_data.array_id':__dreltarget.get('_array_data.array_id',[])+[ciffile["_diffrn_scan_simple_frames.array_id"][__pi2]]}) 278s __dreltarget.update({'_array_data.binary_id':__dreltarget.get('_array_data.binary_id',[])+[ciffile["_diffrn_scan_simple_frames.binary_id"][__pi2]]}) 278s __dreltarget.update({'_array_data.as_integers':__dreltarget.get('_array_data.as_integers',[])+[ciffile["_diffrn_scan_simple_frames.array_data"][__pi2]]}) 278s 278s 278s 278s 278s Target id: _axis.vector 278s Target id: _diffrn_detector_monolithic_element.key 278s Target id: _diffrn_scan_axis.key 278s Target id: _diffrn_scan_frame.key 278s Target id: _diffrn_data_frame.detector_element_key 278s Target id: _diffrn_scan.number_of_detectors 278s Target id: _full_frame.id 278s Target id: _axis.vector[3] 278s Target id: _axis.vector[2] 278s Target id: _full_frame.scan_id 278s Target id: scan_array_data 278s WARNING: no assignment to __dreltarget in 'scan_array_data' (this is OK for category methods) 278s __pyallitems = {'_diffrn_scan_simple.scan_id', '_diffrn_scan_simple.axis_id'} 278s print('names in cat = %s' % repr(__pyallitems)) 278s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 278s print('names in cat -> %s' % repr(__pycitems)) 278s if len(__pycitems)==0: 278s __pydummy = ciffile['_'] 278s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 278s print('After category creation, names in cat ->' + repr(__pycitems)) 278s 278s __loop_range1 = range(len(ciffile[__pycitems[0]])) 278s for __pi1 in __loop_range1: 278s __dreltarget.update({'_scan_array_data.scan_id':__dreltarget.get('_scan_array_data.scan_id',[])+[ciffile["_diffrn_scan_simple.scan_id"][__pi1]]}) 278s 278s 278s 278s Target id: _axis.offset 278s Target id: diffrn_scan_simple_frames 278s WARNING: no assignment to __dreltarget in 'diffrn_scan_simple_frames' (this is OK for category methods) 278s __pyallitems = {'_scan_array_data.scan_id', '_scan_array_data.array_data'} 278s print('names in cat = %s' % repr(__pyallitems)) 278s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 278s print('names in cat -> %s' % repr(__pycitems)) 278s if len(__pycitems)==0: 278s __pydummy = ciffile['_scan_array_data.scan_id'] 278s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 278s print('After category creation, names in cat ->' + repr(__pycitems)) 278s 278s __loop_range1 = range(len(ciffile[__pycitems[0]])) 278s for __pi1 in __loop_range1: 278s for frame_no in range(1,len( ciffile["_scan_array_data.array_data"][__pi1])+1,1): 278s __dreltarget.update({'_diffrn_scan_simple_frames.frame_number':__dreltarget.get('_diffrn_scan_simple_frames.frame_number',[])+[frame_no]}) 278s __dreltarget.update({'_diffrn_scan_simple_frames.array_data':__dreltarget.get('_diffrn_scan_simple_frames.array_data',[])+[ciffile["_scan_array_data.array_data"][__pi1][numpy.subtract(frame_no,1)]]}) 278s __dreltarget.update({'_diffrn_scan_simple_frames.scan_id':__dreltarget.get('_diffrn_scan_simple_frames.scan_id',[])+[ciffile["_scan_array_data.scan_id"][__pi1]]}) 278s __dreltarget.update({'_diffrn_scan_simple_frames.frame_id':__dreltarget.get('_diffrn_scan_simple_frames.frame_id',[])+[drel_runtime.drel_add('Frame',str( frame_no))]}) 278s __dreltarget.update({'_diffrn_scan_simple_frames.array_id':__dreltarget.get('_diffrn_scan_simple_frames.array_id',[])+['Array1']}) 278s __dreltarget.update({'_diffrn_scan_simple_frames.binary_id':__dreltarget.get('_diffrn_scan_simple_frames.binary_id',[])+[str( frame_no)]}) 278s __dreltarget.update({'_diffrn_scan_simple_frames.id':__dreltarget.get('_diffrn_scan_simple_frames.id',[])+[StarList([ciffile["_scan_array_data.scan_id"][__pi1],drel_runtime.drel_add('Frame',str( frame_no))])]}) 278s 278s 278s 278s 278s Target id: _diffrn_detector.number_of_elements 278s Found explicit loop category alias: dd for diffrn_detector 278s Target id: _array_structure_list.id 278s Target id: simple_array_axis 278s WARNING: no assignment to __dreltarget in 'simple_array_axis' (this is OK for category methods) 278s seen_sets = list() 278s seen_axes = list() 278s coupled_sets = list() 278s __pyallitems = {'_array_structure_list_axis.variant', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.id', '_array_structure_list_axis.angle', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.displacement'} 278s print('names in cat = %s' % repr(__pyallitems)) 278s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 278s print('names in cat -> %s' % repr(__pycitems)) 278s if len(__pycitems)==0: 278s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 278s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 278s print('After category creation, names in cat ->' + repr(__pycitems)) 278s 278s __loop_range1 = range(len(ciffile[__pycitems[0]])) 278s for __pi1 in __loop_range1: 278s if ciffile["_array_structure_list_axis.axis_id"][__pi1] not in seen_axes: 278s seen_axes = drel_runtime.aug_append(seen_axes,ciffile["_array_structure_list_axis.axis_id"][__pi1]) 278s 278s if ciffile["_array_structure_list_axis.axis_set_id"][__pi1] not in seen_sets: 278s seen_sets = drel_runtime.aug_append(seen_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 278s 278s else: 278s coupled_sets = drel_runtime.aug_append(coupled_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 278s 278s 278s 278s coupled_axes = list() 278s __pyallitems = {'_array_structure_list_axis.variant', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.id', '_array_structure_list_axis.angle', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.displacement'} 278s print('names in cat = %s' % repr(__pyallitems)) 278s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 278s print('names in cat -> %s' % repr(__pycitems)) 278s if len(__pycitems)==0: 278s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 278s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 278s print('After category creation, names in cat ->' + repr(__pycitems)) 278s 278s __loop_range2 = range(len(ciffile[__pycitems[0]])) 278s for __pi2 in __loop_range2: 278s if ciffile["_array_structure_list_axis.axis_set_id"][__pi2] in coupled_sets: 278s coupled_axes = drel_runtime.aug_append(coupled_axes,ciffile["_array_structure_list_axis.axis_id"][__pi2]) 278s 278s 278s __pyallitems = {'_axis.depends_on', '_axis.equipment_component', '_axis.vector[3]', '_axis.vector_convention2', '_axis.vector', '_axis.offset[3]', '_axis.key', '_axis.vector[2]', '_axis.rotation', '_axis.offset_convention2', '_axis.offset[1]', '_axis.id', '_axis.type', '_axis.offset[2]', '_axis.vector[1]', '_axis.system', '_axis.rotation_axis', '_axis.offset', '_axis.equipment'} 278s print('names in cat = %s' % repr(__pyallitems)) 278s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 278s print('names in cat -> %s' % repr(__pycitems)) 278s if len(__pycitems)==0: 278s __pydummy = ciffile['_axis.id'] 278s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 278s print('After category creation, names in cat ->' + repr(__pycitems)) 278s 278s __loop_range2 = range(len(ciffile[__pycitems[0]])) 278s for __pi2 in __loop_range2: 278s if ciffile["_axis.id"][__pi2] in seen_axes and ciffile["_axis.id"][__pi2] not in coupled_axes: 278s __dreltarget.update({'_simple_array_axis.id':__dreltarget.get('_simple_array_axis.id',[])+[ciffile["_axis.id"][__pi2]]}) 278s __dreltarget.update({'_simple_array_axis.vector':__dreltarget.get('_simple_array_axis.vector',[])+[ciffile["_axis.vector"][__pi2]]}) 278s __dreltarget.update({'_simple_array_axis.offset':__dreltarget.get('_simple_array_axis.offset',[])+[ciffile["_axis.offset"][__pi2]]}) 278s __dreltarget.update({'_simple_array_axis.type':__dreltarget.get('_simple_array_axis.type',[])+[ciffile["_axis.type"][__pi2]]}) 278s 278s 278s 278s 278s Target id: simple_data_axis 278s Set sub_subject to diffrn_scan 278s Set sub_subject to full_frame 278s Set sub_subject to diffrn_scan_simple 278s WARNING: no assignment to __dreltarget in 'simple_data_axis' (this is OK for category methods) 278s __pyallitems = {'_scan_array_data.scan_id', '_scan_array_data.array_data'} 278s print('names in cat = %s' % repr(__pyallitems)) 278s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 278s print('names in cat -> %s' % repr(__pycitems)) 278s if len(__pycitems)==0: 278s __pydummy = ciffile['_scan_array_data.scan_id'] 278s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 278s print('After category creation, names in cat ->' + repr(__pycitems)) 278s 278s __loop_range1 = range(len(ciffile[__pycitems[0]])) 278s for __pi1 in __loop_range1: 278s scan_id = ciffile["_scan_array_data.scan_id"][__pi1] 278s one_frame_id = getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan'),'_diffrn_scan.frame_id_start') 278s 278s frame_key = StarList([scan_id,one_frame_id]) 278s 278s one_array = getattr(ciffile.GetKeyedSemanticPacket(frame_key,'full_frame'),'_full_frame.array_id') 278s 278s maxprec = 0 278s 278s __pyallitems = {'_array_structure_list.array_section_id', '_array_structure_list.axis_set_id', '_array_structure_list.index', '_array_structure_list.array_id', '_array_structure_list.direction', '_array_structure_list.precedence', '_array_structure_list.dimension', '_array_structure_list.id'} 278s print('names in cat = %s' % repr(__pyallitems)) 278s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 278s print('names in cat -> %s' % repr(__pycitems)) 278s if len(__pycitems)==0: 278s __pydummy = ciffile['_array_structure_list.array_id'] 278s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 278s print('After category creation, names in cat ->' + repr(__pycitems)) 278s 278s __loop_range2 = range(len(ciffile[__pycitems[0]])) 278s for __pi2 in __loop_range2: 278s if ciffile["_array_structure_list.array_id"][__pi2]==one_array: 278s setid = ciffile["_array_structure_list.axis_set_id"][__pi2] 278s precedence = ciffile["_array_structure_list.precedence"][__pi2] 278s 278s maxprec = max( StarList([maxprec,precedence])) 278s 278s __pyallitems = {'_array_structure_list_axis.variant', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.id', '_array_structure_list_axis.angle', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.displacement'} 278s print('names in cat = %s' % repr(__pyallitems)) 278s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 278s print('names in cat -> %s' % repr(__pycitems)) 278s if len(__pycitems)==0: 278s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 278s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 278s print('After category creation, names in cat ->' + repr(__pycitems)) 278s 278s __loop_range3 = range(len(ciffile[__pycitems[0]])) 278s for __pi3 in __loop_range3: 278s if ciffile["_array_structure_list_axis.axis_set_id"][__pi3]==setid: 278s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 278s __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[ciffile["_array_structure_list_axis.axis_id"][__pi3]]}) 278s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[precedence]}) 278s 278s 278s 278s 278s 278s 278s 278s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 278s __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan_simple'),'_diffrn_scan_simple.axis_id')]}) 278s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[drel_runtime.drel_add(maxprec,1)]}) 278s 278s 278s 278s 278s Target id: _scan_array_data.array_data 278s Found explicit loop category alias: sad for scan_array_data 278s Set sub_subject to diffrn_scan 278s Set sub_subject to diffrn_scan_frame 278s Set sub_subject to full_frame 278s Set sub_subject to array_data 278s Target id: _diffrn_data_frame.key 278s Found explicit loop category alias: ddf for diffrn_data_frame 278s Target id: _axis.vector[1] 278s Target id: _array_structure_list_axis.id 278s Target id: _diffrn_detector_element.key 278s Target id: _simple_array_axis.offset_convention2 278s Found explicit loop category alias: saa for simple_array_axis 278s Target id: _axis.offset_convention2 278s All recursive calls will set allow_defaults to False 278s Recursion watch: call stack: ['_diffrn_data_frame.key'] 278s Aliases for _diffrn_data_frame.key: [] 278s **Now populating category diffrn_data_frame from pulled-back category ['full_frame'] 278s Using _full_frame.id to populate _diffrn_data_frame.key 278s _full_frame.id: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 278s Source dataname set: {'binary_id', 'frame_id', 'id', 'scan_id', 'detector_element_key', 'array_id', 'detector_element_id'} 278s Target dataname set: {'binary_id', 'key', 'center_slow', 'center_fast', 'array_section_id', 'center_units', 'id', 'detector_id', 'detector_element_key', 'scan_id', 'details', 'array_id', 'detector_element_id'} 278s Projecting through following datanames from full_frame to diffrn_data_frame{'binary_id', 'scan_id', 'array_id', 'detector_element_id'} 278s _full_frame.binary_id: is_value False provide_value False value ['1', '2', '3', '4', '5'] 278s _full_frame.scan_id: is_value False provide_value False value ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1'] 278s _full_frame.array_id: is_value False provide_value False value ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'] 278s _full_frame.detector_element_id: is_value False provide_value False value ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'] 278s Now storing {'_diffrn_data_frame.key': [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']], '_diffrn_data_frame.binary_id': ['1', '2', '3', '4', '5'], '_diffrn_data_frame.scan_id': ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1'], '_diffrn_data_frame.array_id': ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'], '_diffrn_data_frame.detector_element_id': ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1']} 278s Adding _diffrn_data_frame.key, found pre-existing names: [] 278s _diffrn_data_frame.key: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 278s _diffrn_data_frame.key: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 278s _diffrn_data_frame.key: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 278s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_detector_axis.id', '_detector_axis.type', '_detector_axis.equipment', '_detector_axis.depends_on', '_detector_axis.vector', '_detector_axis.offset'], 4: ['_goniometer_axis.id', '_goniometer_axis.type', '_goniometer_axis.equipment', '_goniometer_axis.depends_on', '_goniometer_axis.vector', '_goniometer_axis.offset'], 5: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 6: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 7: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 8: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 9: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 10: ['_full_frame.scan_id', '_full_frame.id', '_full_frame.detector_element_id', '_full_frame.detector_id', '_full_frame.array_id', '_full_frame.binary_id'], 11: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 12: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 13: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 14: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 15: ['_diffrn_detector_monolithic.id', '_diffrn_detector_monolithic.diffrn_id', '_diffrn_detector_monolithic.type', '_diffrn_detector_monolithic.details', '_diffrn_detector_monolithic.number_of_axes', '_diffrn_detector_monolithic.layer_thickness'], 16: ['_diffrn_detector_monolithic_element.id', '_diffrn_detector_monolithic_element.detector_id'], 17: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 18: ['_diffrn_data_frame.key']} 278s Adding _diffrn_data_frame.binary_id, found pre-existing names: ['_diffrn_data_frame.key'] 278s _diffrn_data_frame.key: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 278s _diffrn_data_frame.binary_id: is_value False provide_value False value ['1', '2', '3', '4', '5'] 278s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_detector_axis.id', '_detector_axis.type', '_detector_axis.equipment', '_detector_axis.depends_on', '_detector_axis.vector', '_detector_axis.offset'], 4: ['_goniometer_axis.id', '_goniometer_axis.type', '_goniometer_axis.equipment', '_goniometer_axis.depends_on', '_goniometer_axis.vector', '_goniometer_axis.offset'], 5: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 6: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 7: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 8: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 9: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 10: ['_full_frame.scan_id', '_full_frame.id', '_full_frame.detector_element_id', '_full_frame.detector_id', '_full_frame.array_id', '_full_frame.binary_id'], 11: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 12: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 13: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 14: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 15: ['_diffrn_detector_monolithic.id', '_diffrn_detector_monolithic.diffrn_id', '_diffrn_detector_monolithic.type', '_diffrn_detector_monolithic.details', '_diffrn_detector_monolithic.number_of_axes', '_diffrn_detector_monolithic.layer_thickness'], 16: ['_diffrn_detector_monolithic_element.id', '_diffrn_detector_monolithic_element.detector_id'], 17: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 18: ['_diffrn_data_frame.key', '_diffrn_data_frame.binary_id']} 278s Adding _diffrn_data_frame.scan_id, found pre-existing names: ['_diffrn_data_frame.binary_id', '_diffrn_data_frame.key'] 278s _diffrn_data_frame.binary_id: is_value False provide_value False value ['1', '2', '3', '4', '5'] 278s _diffrn_data_frame.scan_id: is_value False provide_value False value ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1'] 278s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_detector_axis.id', '_detector_axis.type', '_detector_axis.equipment', '_detector_axis.depends_on', '_detector_axis.vector', '_detector_axis.offset'], 4: ['_goniometer_axis.id', '_goniometer_axis.type', '_goniometer_axis.equipment', '_goniometer_axis.depends_on', '_goniometer_axis.vector', '_goniometer_axis.offset'], 5: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 6: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 7: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 8: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 9: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 10: ['_full_frame.scan_id', '_full_frame.id', '_full_frame.detector_element_id', '_full_frame.detector_id', '_full_frame.array_id', '_full_frame.binary_id'], 11: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 12: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 13: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 14: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 15: ['_diffrn_detector_monolithic.id', '_diffrn_detector_monolithic.diffrn_id', '_diffrn_detector_monolithic.type', '_diffrn_detector_monolithic.details', '_diffrn_detector_monolithic.number_of_axes', '_diffrn_detector_monolithic.layer_thickness'], 16: ['_diffrn_detector_monolithic_element.id', '_diffrn_detector_monolithic_element.detector_id'], 17: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 18: ['_diffrn_data_frame.key', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.scan_id']} 278s Adding _diffrn_data_frame.array_id, found pre-existing names: ['_diffrn_data_frame.binary_id', '_diffrn_data_frame.scan_id', '_diffrn_data_frame.key'] 278s _diffrn_data_frame.binary_id: is_value False provide_value False value ['1', '2', '3', '4', '5'] 278s _diffrn_data_frame.array_id: is_value False provide_value False value ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'] 278s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_detector_axis.id', '_detector_axis.type', '_detector_axis.equipment', '_detector_axis.depends_on', '_detector_axis.vector', '_detector_axis.offset'], 4: ['_goniometer_axis.id', '_goniometer_axis.type', '_goniometer_axis.equipment', '_goniometer_axis.depends_on', '_goniometer_axis.vector', '_goniometer_axis.offset'], 5: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 6: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 7: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 8: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 9: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 10: ['_full_frame.scan_id', '_full_frame.id', '_full_frame.detector_element_id', '_full_frame.detector_id', '_full_frame.array_id', '_full_frame.binary_id'], 11: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 12: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 13: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 14: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 15: ['_diffrn_detector_monolithic.id', '_diffrn_detector_monolithic.diffrn_id', '_diffrn_detector_monolithic.type', '_diffrn_detector_monolithic.details', '_diffrn_detector_monolithic.number_of_axes', '_diffrn_detector_monolithic.layer_thickness'], 16: ['_diffrn_detector_monolithic_element.id', '_diffrn_detector_monolithic_element.detector_id'], 17: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 18: ['_diffrn_data_frame.key', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.scan_id', '_diffrn_data_frame.array_id']} 278s Adding _diffrn_data_frame.detector_element_id, found pre-existing names: ['_diffrn_data_frame.binary_id', '_diffrn_data_frame.scan_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.key'] 278s _diffrn_data_frame.binary_id: is_value False provide_value False value ['1', '2', '3', '4', '5'] 278s _diffrn_data_frame.detector_element_id: is_value False provide_value False value ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'] 280s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_detector_axis.id', '_detector_axis.type', '_detector_axis.equipment', '_detector_axis.depends_on', '_detector_axis.vector', '_detector_axis.offset'], 4: ['_goniometer_axis.id', '_goniometer_axis.type', '_goniometer_axis.equipment', '_goniometer_axis.depends_on', '_goniometer_axis.vector', '_goniometer_axis.offset'], 5: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 6: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 7: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 8: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 9: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 10: ['_full_frame.scan_id', '_full_frame.id', '_full_frame.detector_element_id', '_full_frame.detector_id', '_full_frame.array_id', '_full_frame.binary_id'], 11: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 12: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 13: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 14: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 15: ['_diffrn_detector_monolithic.id', '_diffrn_detector_monolithic.diffrn_id', '_diffrn_detector_monolithic.type', '_diffrn_detector_monolithic.details', '_diffrn_detector_monolithic.number_of_axes', '_diffrn_detector_monolithic.layer_thickness'], 16: ['_diffrn_detector_monolithic_element.id', '_diffrn_detector_monolithic_element.detector_id'], 17: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 18: ['_diffrn_data_frame.key', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.scan_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.detector_element_id']}. 280s Fixing item order for ['_diffrn_data_frame.key'] 280s **Tried pullbacks, obtained for diffrn_data_frame {'_diffrn_data_frame.key': [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']], '_diffrn_data_frame.binary_id': ['1', '2', '3', '4', '5'], '_diffrn_data_frame.scan_id': ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1'], '_diffrn_data_frame.array_id': ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'], '_diffrn_data_frame.detector_element_id': ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1']} 280s Set _diffrn_data_frame.key to derived value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 280s CIF_CORE3.0.06 is a DDLm dictionary 280s Import mode All applied to following frames 280s ['_diffrn_refln.counts_bg_1', '_atom_site_aniso.u_33', '_geom_hbond.atom_site_label_d', '_diffrn_orient_matrix.ub_22', '_atom_site.label_component_6', '_diffrn_standard_refln.index_k', '_atom_site_aniso.b_13', '_atom_type.element_symbol', '_geom_contact.atom_site_label_2', '_diffrn_orient_refln.angle_omega', '_reflns.limit_h_min', '_reflns.limit_l_min', '_exptl_crystal_face.diffr_kappa', '_atom_type_scat.hi_ang_fox_c2', '_diffrn_orient_matrix.ub_31', '_atom_site.cartn_x_su', '_geom_torsion.site_symmetry_4', '_atom_site_aniso.u_33_su', '_atom_type_scat.cromer_mann_b2', '_diffrn_orient_refln.angle_kappa', '_diffrn_refln.counts_total', '_atom_site_aniso.b_23_su', '_cell_measurement_refln.index_k', '_diffrn_reflns_transf_matrix.12', '_diffrn_orient_refln.angle_chi', '_atom_site.cartn_y_su', '_cell.length_a', '_diffrn_refln.index_k', '_atom_site_aniso.u_23_su', '_diffrn_orient_matrix.ub_32', '_diffrn_refln.angle_psi', '_atom_site.label_component_4', '_cell_measurement_refln.index_h', '_atom_site_aniso.b_22', '_cell.angle_gamma_su', '_cell_measurement_refln.index_l', '_geom_torsion.atom_site_label_2', '_exptl_crystal_face.diffr_chi', '_geom_angle.site_symmetry_3', '_diffrn_refln.index_h', '_exptl_crystal_face.diffr_psi', '_geom_angle.site_symmetry_1', '_atom_sites_cartn_transform.vec_2', '_cell.angle_beta', '_atom_sites_fract_transform.mat_22', '_atom_site_aniso.b_11_su', '_atom_sites_fract_transform.mat_13', '_reflns.limit_k_min', '_diffrn_reflns_transf_matrix.13', '_geom_bond.atom_site_label_1', '_diffrn_refln.counts_bg_2', '_diffrn_reflns.limit_l_min', '_atom_site_aniso.u_11', '_atom_sites_cartn_transform.mat_11', '_diffrn_orient_matrix.ub_13', '_diffrn_reflns.limit_l_max', '_atom_sites_fract_transform.mat_11', '_display_colour.blue', '_refln.index_l', '_diffrn_orient_refln.angle_psi', '_atom_sites_fract_transform.mat_23', '_atom_type.atomic_mass', '_atom_sites_fract_transform.mat_31', '_geom_angle.atom_site_label_3', '_atom_site_aniso.b_33', '_atom_site_aniso.b_11', '_diffrn_reflns_transf_matrix.11', '_geom_bond.site_symmetry_1', '_atom_site.fract_y_su', '_geom_torsion.atom_site_label_4', '_reflns.limit_l_max', '_atom_site.fract_z_su', '_diffrn_refln.counts_peak', '_space_group.name_h-m_ref', '_atom_site.label_component_2', '_cell.angle_beta_su', '_atom_site_aniso.u_23', '_geom_torsion.site_symmetry_2', '_diffrn_orient_refln.index_l', '_atom_sites_cartn_transform.mat_33', '_geom_torsion.atom_site_label_3', '_atom_site.label_component_1', '_atom_sites_cartn_transform.mat_31', '_geom_angle.atom_site_label_1', '_diffrn_orient_refln.index_k', '_atom_sites_fract_transform.mat_33', '_atom_site_aniso.u_11_su', '_atom_sites_cartn_transform.mat_23', '_cell.length_b_su', '_exptl_crystal_appearance.hue', '_atom_site.label_component_3', '_geom_bond.atom_site_label_2', '_atom_site.fract_z', '_cell.angle_alpha_su', '_diffrn_orient_matrix.ub_11', '_atom_sites_fract_transform.vec_3', '_display_colour.red', '_diffrn_reflns_transf_matrix.31', '_atom_site.fract_y', '_atom_site_aniso.b_13_su', '_geom_torsion.site_symmetry_3', '_diffrn_reflns.limit_h_min', '_diffrn_standard_refln.index_h', '_cell.angle_gamma', '_atom_site_aniso.u_13_su', '_atom_type_scat.hi_ang_fox_c1', '_diffrn_reflns_transf_matrix.22', '_atom_site.label', '_atom_type.electron_count', '_atom_type_scat.cromer_mann_c', '_diffrn_orient_refln.index_h', '_model_site.symop', '_atom_site_aniso.u_22', '_geom_angle.site_symmetry_2', '_atom_site.fract_x', '_atom_type.atomic_number', '_diffrn_orient_matrix.ub_23', '_atom_site.cartn_z', '_atom_sites_fract_transform.mat_12', '_diffrn_orient_matrix.ub_12', '_atom_type_scat.cromer_mann_b1', '_geom_hbond.site_symmetry_h', '_atom_type.display_colour', '_atom_site_aniso.b_12_su', '_diffrn_refln.angle_phi', '_diffrn_refln.angle_theta', '_reflns.limit_h_max', '_geom_torsion.atom_site_label_1', '_atom_type_scat.hi_ang_fox_c0', '_diffrn_source.target', '_geom_torsion.site_symmetry_1', '_geom_hbond.atom_site_label_h', '_diffrn_reflns_transf_matrix.23', '_atom_type_scat.dispersion_imag_mo', '_diffrn_orient_matrix.ub_33', '_atom_site_aniso.b_23', '_exptl_crystal_face.index_h', '_refln.index_k', '_diffrn_refln.counts_net', '_diffrn_orient_matrix.ub_21', '_atom_site.cartn_x', '_atom_sites_cartn_transform.vec_1', '_cell.angle_alpha', '_atom_type_scat.cromer_mann_b4', '_atom_site.fract_x_su', '_geom_hbond.site_symmetry_d', '_atom_sites_cartn_transform.mat_12', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.cromer_mann_a3', '_cell.length_c', '_reflns.limit_k_max', '_exptl_crystal_face.index_k', '_diffrn_reflns_transf_matrix.21', '_diffrn_refln.angle_kappa', '_atom_site_aniso.b_22_su', '_diffrn_orient_refln.angle_theta', '_cell.length_a_su', '_atom_site_aniso.u_12_su', '_atom_type_scat.cromer_mann_a2', '_geom_contact.site_symmetry_1', '_atom_sites_cartn_transform.vec_3', '_atom_type.radius_bond', '_atom_sites_cartn_transform.mat_22', '_atom_site.cartn_y', '_atom_sites_cartn_transform.mat_21', '_atom_type_scat.dispersion_real_cu', '_atom_sites_fract_transform.mat_32', '_geom_contact.atom_site_label_1', '_geom_hbond.site_symmetry_a', '_atom_site_aniso.b_33_su', '_diffrn_refln.angle_chi', '_atom_sites_cartn_transform.mat_32', '_atom_sites_fract_transform.vec_1', '_cell.length_b', '_atom_site.cartn_z_su', '_atom_type_scat.cromer_mann_b3', '_atom_site_aniso.u_13', '_diffrn_refln.index_l', '_diffrn_reflns_transf_matrix.32', '_atom_site_aniso.b_12', '_atom_sites_fract_transform.vec_2', '_atom_type_scat.hi_ang_fox_c3', '_diffrn_orient_refln.angle_phi', '_geom_contact.site_symmetry_2', '_atom_type_scat.cromer_mann_a1', '_diffrn_reflns.limit_k_min', '_display_colour.green', '_refln.index_h', '_atom_type_scat.dispersion_real_mo', '_diffrn_reflns.limit_h_max', '_geom_hbond.atom_site_label_a', '_diffrn_standard_refln.index_l', '_diffrn_refln.angle_omega', '_exptl_crystal_face.diffr_phi', '_atom_sites_cartn_transform.mat_13', '_exptl_crystal_face.index_l', '_model_site.display_colour', '_atom_site_aniso.u_22_su', '_cell.length_c_su', '_diffrn_reflns.limit_k_max', '_space_group.name_schoenflies', '_atom_type_scat.cromer_mann_a4', '_atom_site.label_component_0', '_atom_site.label_component_5', '_atom_site_aniso.u_12', '_geom_bond.site_symmetry_2', '_display_colour.hue', '_diffrn_reflns_transf_matrix.33', '_atom_sites_fract_transform.mat_21'] 280s TEMPL_ATTR1.4.08 is a DDLm dictionary 280s Import mode All applied to following frames 280s [] 280s Loopable cats:[] 280s Expansion list:{} 280s Expansion cat/obj values: {} 280s Keys for categories{} 280s Added file:///tmp/autopkgtest.Sdh1QQ/build.422/src/dictionaries/templ_attr.cif to cached dictionaries 280s COM_VAL1.4.05 is a DDLm dictionary 280s Import mode All applied to following frames 280s [] 280s Loopable cats:[] 280s Expansion list:{} 280s Expansion cat/obj values: {} 280s Keys for categories{} 280s Added file:///tmp/autopkgtest.Sdh1QQ/build.422/src/dictionaries/templ_enum.cif to cached dictionaries 280s Loopable cats:['diffrn_standard_refln', 'diffrn_radiation_wavelength', 'geom_hbond', 'diffrn_orient_refln', 'atom_site_aniso', 'space_group_wyckoff', 'publ_author', 'diffrn_attenuator', 'refine_ls_class', 'publ_manuscript_incl_extra', 'atom_type', 'model_site', 'audit_link', 'reflns_class', 'display_colour', 'valence_ref', 'journal_index', 'reflns_shell', 'publ_body', 'geom_contact', 'citation_author', 'valence_param', 'diffrn_refln', 'atom_type_scat', 'publ_contact_author', 'space_group_symop', 'diffrn_scale_group', 'geom_angle', 'cell_measurement_refln', 'geom_bond', 'chemical_conn_atom', 'reflns_scale', 'chemical_conn_bond', 'geom_torsion', 'exptl_crystal_face', 'citation', 'refln', 'citation_editor', 'audit_contact_author', 'audit_author', 'atom_site', 'diffrn_reflns_class', 'space_group_generator'] 280s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 280s Expansion cat/obj values: {('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12']} 280s Keys for categories{'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'publ_author': [['_publ_author.name']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'refine_ls_class': [['_refine_ls_class.code']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'model_site': [['_model_site.label', '_model_site.symop']], 'audit_link': [['_audit_link.block_code']], 'reflns_class': [['_reflns_class.code']], 'display_colour': [['_display_colour.hue']], 'valence_ref': [['_valence_ref.id']], 'journal_index': [['_journal_index.id']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'publ_body': [['_publ_body.label']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'valence_param': [['_valence_param.id']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'publ_contact_author': [['_publ_contact_author.name']], 'space_group_symop': [['_space_group_symop.id']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'reflns_scale': [['_reflns_scale.group_code']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'citation': [['_citation.id']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'audit_contact_author': [['_audit_contact_author.name']], 'audit_author': [['_audit_author.name']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'space_group_generator': [['_space_group_generator.key']]} 280s Doing full dictionary initialisation 280s Target id: _diffrn_orient_matrix.ubij 280s Found explicit loop category alias: o for diffrn_orient_matrix 280s Target id: _space_group_symop.r 280s Target id: _refln.sin_theta_over_lambda 280s Found explicit loop category alias: r for refln 280s Target id: _cell.atomic_mass 280s Target id: _cell.metric_tensor 280s Found explicit loop category alias: c for cell 280s Target id: _geom_hbond.distance_da 280s Found explicit loop category alias: g for geom_hbond 280s Found category used as item tag: subscribing 280s Set sub_subject to atom_site 280s Found category used as item tag: subscribing 280s Set sub_subject to atom_site 280s Target id: _display_colour.rgb 280s Found explicit loop category alias: c for display_colour 280s Target id: _atom_site.cartn_xyz 280s Found explicit loop category alias: a for atom_site 280s Target id: _atom_site_aniso.matrix_u 280s Found explicit loop category alias: a for atom_site_aniso 280s Target id: _refln.form_factor_table 280s Found explicit loop category alias: r for refln 280s Target id: _exptl_crystal.density_diffrn 280s Target id: _refine_ls.f_calc_precision 280s Target id: _atom_type_scat.dispersion 280s Found explicit loop category alias: s for atom_type_scat 280s Target id: _refine_diff.density_rms 280s Target id: _refln.a_calc 280s Target id: _refln.f_meas 280s Target id: _model_site.adp_matrix_beta 280s Found explicit loop category alias: m for model_site 280s Set sub_subject to atom_site 280s Set sub_subject to space_group_symop 280s Target id: _refln.f_meas_su 280s Target id: _space_group_symop.seitz_matrix 280s Target id: _refine_ls.r_factor_all 280s Target id: _atom_type_scat.cromer_mann_coeffs 280s Found explicit loop category alias: t for atom_type_scat 280s Target id: _geom_contact.distance 280s Found explicit loop category alias: c for geom_contact 280s Found category used as item tag: subscribing 280s Set sub_subject to atom_site 280s Target id: _atom_sites_cartn_transform.mat_11 280s Target id: atom_type 280s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 280s typelist = list() 280s __pyallitems = {'_atom_site.Cartn_y_su', '_atom_site.disorder_assembly', '_atom_site_aniso.B_23_su', '_atom_site.fract_y', '_atom_site_aniso.B_22', '_atom_site.calc_flag', '_atom_site.label_component_6', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_12', '_atom_site.Cartn_x_su', '_atom_site.refinement_flags_occupancy', '_atom_site.Cartn_z', '_atom_site.Cartn_x', '_atom_site.Cartn_y', '_atom_site_aniso.U_13_su', '_atom_site.U_iso_or_equiv', '_atom_site.type_symbol', '_atom_site.calc_attached_atom', '_atom_site.label', '_atom_site.Wyckoff_symbol', '_atom_site.constraints', '_atom_site.chemical_conn_number', '_atom_site.occupancy_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_23', '_atom_site_aniso.U_23_su', '_atom_site_aniso.matrix_B', '_atom_site.fract_x', '_atom_site_aniso.ratio', '_atom_site.fract_xyz', '_atom_site.tensor_beta', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.B_12_su', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22', '_atom_site.description', '_atom_site.fract_y_su', '_atom_site.fract_z_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_11_su', '_atom_site.label_component_2', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_11_su', '_atom_site.restraints', '_atom_site_aniso.U_11', '_atom_site_aniso.U_12_su', '_atom_site.adp_type', '_atom_site_aniso.B_22_su', '_atom_site.occupancy', '_atom_site_aniso.B_13', '_atom_site.label_component_1', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_12', '_atom_site.label_component_4', '_atom_site.disorder_group', '_atom_site.refinement_flags', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_23', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.B_33_su', '_atom_site.fract_x_su', '_atom_site.site_symmetry_order', '_atom_site.B_iso_or_equiv', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_11', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_13', '_atom_site.label_component_3', '_atom_site_aniso.B_33', '_atom_site.fract_z', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_0', '_atom_site_aniso.U_22_su', '_atom_site.label_component_5', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Cartn_z_su', '_atom_site.attached_hydrogens'} 280s print('names in cat = %s' % repr(__pyallitems)) 280s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 280s print('names in cat -> %s' % repr(__pycitems)) 280s if len(__pycitems)==0: 280s __pydummy = ciffile['_atom_site.label'] 280s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 280s print('After category creation, names in cat ->' + repr(__pycitems)) 280s 280s __loop_range1 = range(len(ciffile[__pycitems[0]])) 280s for __pi1 in __loop_range1: 280s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 280s if type not in typelist: 280s typelist = drel_runtime.aug_append(typelist,type) 280s 280s 280s 280s for type in copy(typelist): 280s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 280s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 280s 280s 280s 280s Target id: _cell.volume 280s Found explicit loop category alias: c for cell 280s Target id: model_site 280s Found category used as item tag: subscribing 280s Set sub_subject to atom_type 280s Found category used as item tag: subscribing 280s Set sub_subject to atom_type 280s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 280s atomlist = list() 280s __pyallitems = {'_atom_site.Cartn_y_su', '_atom_site.disorder_assembly', '_atom_site_aniso.B_23_su', '_atom_site.fract_y', '_atom_site_aniso.B_22', '_atom_site.calc_flag', '_atom_site.label_component_6', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_12', '_atom_site.Cartn_x_su', '_atom_site.refinement_flags_occupancy', '_atom_site.Cartn_z', '_atom_site.Cartn_x', '_atom_site.Cartn_y', '_atom_site_aniso.U_13_su', '_atom_site.U_iso_or_equiv', '_atom_site.type_symbol', '_atom_site.calc_attached_atom', '_atom_site.label', '_atom_site.Wyckoff_symbol', '_atom_site.constraints', '_atom_site.chemical_conn_number', '_atom_site.occupancy_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_23', '_atom_site_aniso.U_23_su', '_atom_site_aniso.matrix_B', '_atom_site.fract_x', '_atom_site_aniso.ratio', '_atom_site.fract_xyz', '_atom_site.tensor_beta', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.B_12_su', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22', '_atom_site.description', '_atom_site.fract_y_su', '_atom_site.fract_z_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_11_su', '_atom_site.label_component_2', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_11_su', '_atom_site.restraints', '_atom_site_aniso.U_11', '_atom_site_aniso.U_12_su', '_atom_site.adp_type', '_atom_site_aniso.B_22_su', '_atom_site.occupancy', '_atom_site_aniso.B_13', '_atom_site.label_component_1', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_12', '_atom_site.label_component_4', '_atom_site.disorder_group', '_atom_site.refinement_flags', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_23', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.B_33_su', '_atom_site.fract_x_su', '_atom_site.site_symmetry_order', '_atom_site.B_iso_or_equiv', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_11', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_13', '_atom_site.label_component_3', '_atom_site_aniso.B_33', '_atom_site.fract_z', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_0', '_atom_site_aniso.U_22_su', '_atom_site.label_component_5', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Cartn_z_su', '_atom_site.attached_hydrogens'} 280s print('names in cat = %s' % repr(__pyallitems)) 280s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 280s print('names in cat -> %s' % repr(__pycitems)) 280s if len(__pycitems)==0: 280s __pydummy = ciffile['_atom_site.label'] 280s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 280s print('After category creation, names in cat ->' + repr(__pycitems)) 280s 280s __loop_range1 = range(len(ciffile[__pycitems[0]])) 280s for __pi1 in __loop_range1: 280s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 280s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 280s 280s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 280s 280s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 280s 280s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 280s 280s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 280s 280s 280s molelist = list() 280s dmin = ciffile['_geom.bond_distance_min'] 280s m = 0 280s n = 0 280s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 280s if m1!=0: 280s continue 280s 280s m = drel_runtime.aug_add(m,1) 280s 280s n = drel_runtime.aug_add(n,1) 280s 280s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 280s 280s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 280s 280s while True: 280s connect = "no" 280s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 280s if m2!=m: 280s continue 280s 280s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 280s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 280s __pyallitems = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 280s print('names in cat = %s' % repr(__pyallitems)) 280s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 280s print('names in cat -> %s' % repr(__pycitems)) 280s if len(__pycitems)==0: 280s __pydummy = ciffile['_space_group_symop.id'] 280s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 280s print('After category creation, names in cat ->' + repr(__pycitems)) 280s 280s __loop_range2 = range(len(ciffile[__pycitems[0]])) 280s for ns in __loop_range2: 280s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 280s bxyz,tran = Closest( axyz,a2,ciffile) 280s 280s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 280s 280s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 280s 280s if d>dmin and d %s' % repr(__pycitems)) 280s if len(__pycitems)==0: 280s __pydummy = ciffile['_model_site.label'] 280s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 280s print('After category creation, names in cat ->' + repr(__pycitems)) 280s 280s __loop_range1 = range(len(ciffile[__pycitems[0]])) 280s for __pi1 in __loop_range1: 280s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 280s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 280s 280s __pyallitems = {'_model_site.index', '_model_site.type_symbol', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.radius_contact', '_model_site.adp_matrix_beta'} 280s print('names in cat = %s' % repr(__pyallitems)) 280s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 280s print('names in cat -> %s' % repr(__pycitems)) 280s if len(__pycitems)==0: 280s __pydummy = ciffile['_model_site.label'] 280s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 280s print('After category creation, names in cat ->' + repr(__pycitems)) 280s 280s __loop_range2 = range(len(ciffile[__pycitems[0]])) 280s for __pi2 in __loop_range2: 280s if ciffile["_model_site.symop"][__pi2]!='1_555': 280s continue 280s 280s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 280s 280s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 280s 280s label = ciffile["_model_site.label"][__pi2] 280s 280s __pyallitems = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 280s print('names in cat = %s' % repr(__pyallitems)) 280s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 280s print('names in cat -> %s' % repr(__pycitems)) 280s if len(__pycitems)==0: 280s __pydummy = ciffile['_space_group_symop.id'] 280s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 280s print('After category creation, names in cat ->' + repr(__pycitems)) 280s 280s __loop_range3 = range(len(ciffile[__pycitems[0]])) 280s for ns in __loop_range3: 280s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) 280s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 280s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 280s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 280s tran = list( StarList([i,j,k])) 280s bxyz = drel_runtime.drel_add(axyz,tran) 280s 280s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 280s 280s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 280s 280s if dradc: 280s continue 280s 280s 280s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 280s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 280s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 280s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 280s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 280s 280s 280s 280s 280s 280s 280s 280s 280s 280s 280s 280s 280s Target id: _exptl_crystal.f_000 280s Target id: _geom_hbond.angle_dha 280s Found explicit loop category alias: a for geom_hbond 280s Found category used as item tag: subscribing 280s Set sub_subject to atom_site 280s Target id: _atom_sites_cartn_transform.mat_23 280s Target id: _atom_type.key 280s Target id: _refln.a_meas 280s Target id: _refln.f_calc 280s Target id: _cell.reciprocal_angle_alpha 280s Found explicit loop category alias: c for cell 280s Target id: _refine_diff.density_min 280s Target id: _refln.f_squared_meas 280s Target id: _cell.reciprocal_vector_c 280s Found explicit loop category alias: c for cell 280s Target id: _cell.vector_b 280s Target id: _cell.reciprocal_orthogonal_matrix 280s Target id: _atom_type_scat.dispersion_imag 280s Found explicit loop category alias: q for atom_type_scat 280s Target id: _refln.b_meas 280s Target id: _atom_site.type_symbol 280s Target id: _refln.f_squared_calc 280s Target id: _atom_site.fract_xyz 280s Found explicit loop category alias: a for atom_site 280s Target id: _cell.reciprocal_length_c 280s Target id: _atom_site.tensor_beta 280s Found explicit loop category alias: a for atom_site 280s Target id: _model_site.radius_contact 280s Found explicit loop category alias: m for model_site 280s Found category used as item tag: subscribing 280s Set sub_subject to atom_type 280s Target id: _space_group.crystal_system 280s Target id: _space_group_symop.t 280s Target id: _cell.orthogonal_matrix 280s Found explicit loop category alias: c for cell 280s Target id: _reflns.limit_min 280s Found explicit loop category alias: t for reflns 280s Target id: _cell.reciprocal_metric_tensor 280s Found explicit loop category alias: c for cell 280s Target id: _exptl_crystal_face.hkl 280s Found explicit loop category alias: f for exptl_crystal_face 280s Target id: _atom_sites_fract_transform.matrix 280s Found explicit loop category alias: a for atom_sites_fract_transform 280s Target id: _atom_sites_fract_transform.vector 280s Found explicit loop category alias: t for atom_sites_fract_transform 280s Target id: _cell.reciprocal_angle_beta 280s Found explicit loop category alias: c for cell 280s Target id: _refln.d_spacing 280s Target id: _space_group_symop.id 280s Target id: _refln.intensity_calc 280s Target id: _atom_sites_cartn_transform.mat_12 280s Target id: _refln.phase_calc 280s Target id: geom_angle 280s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 280s dmin = ciffile['_geom.bond_distance_min'] 280s __pyallitems = {'_model_site.index', '_model_site.type_symbol', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.radius_contact', '_model_site.adp_matrix_beta'} 280s print('names in cat = %s' % repr(__pyallitems)) 280s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 280s print('names in cat -> %s' % repr(__pycitems)) 280s if len(__pycitems)==0: 280s __pydummy = ciffile['_model_site.label'] 280s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 280s print('After category creation, names in cat ->' + repr(__pycitems)) 280s 280s __loop_range1 = range(len(ciffile[__pycitems[0]])) 280s for i in __loop_range1: 280s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 280s __pyallitems = {'_model_site.index', '_model_site.type_symbol', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.radius_contact', '_model_site.adp_matrix_beta'} 280s print('names in cat = %s' % repr(__pyallitems)) 280s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 280s print('names in cat -> %s' % repr(__pycitems)) 280s if len(__pycitems)==0: 280s __pydummy = ciffile['_model_site.label'] 280s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 280s print('After category creation, names in cat ->' + repr(__pycitems)) 280s 280s __loop_range2 = range(len(ciffile[__pycitems[0]])) 280s for j in __loop_range2: 280s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 280s continue 280s 280s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 280s 280s d1 = numpy.linalg.norm( v1) 280s 280s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 280s continue 280s 280s 280s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 280s 280s __pyallitems = {'_model_site.index', '_model_site.type_symbol', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.radius_contact', '_model_site.adp_matrix_beta'} 280s print('names in cat = %s' % repr(__pyallitems)) 280s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 280s print('names in cat -> %s' % repr(__pycitems)) 280s if len(__pycitems)==0: 280s __pydummy = ciffile['_model_site.label'] 280s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 280s print('After category creation, names in cat ->' + repr(__pycitems)) 280s 280s __loop_range3 = range(len(ciffile[__pycitems[0]])) 280s __loop_range3 = [a for a in __loop_range3 if a > j] 280s for k in __loop_range3: 280s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 280s continue 280s 280s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 280s 280s d2 = numpy.linalg.norm( v2) 280s 280s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 280s continue 280s 280s 280s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 280s 280s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 280s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 280s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 280s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 280s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 280s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 280s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 280s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 280s 280s 280s 280s 280s 280s 280s 280s 280s Target id: _diffrn_reflns_transf_matrix.tij 280s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 280s Target id: _atom_site_aniso.matrix_b 280s Found explicit loop category alias: a for atom_site_aniso 280s Target id: _atom_type_scat.hi_ang_fox_coeffs 280s Found explicit loop category alias: t for atom_type_scat 280s Target id: _atom_type.number_in_cell 280s Found explicit loop category alias: t for atom_type 280s Target id: _geom_hbond.distance_ha 280s Found explicit loop category alias: g for geom_hbond 280s Found category used as item tag: subscribing 280s Set sub_subject to atom_site 280s Found category used as item tag: subscribing 280s Set sub_subject to atom_site 280s Target id: geom_bond 280s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 280s dmin = ciffile['_geom.bond_distance_min'] 280s __pyallitems = {'_model_site.index', '_model_site.type_symbol', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.radius_contact', '_model_site.adp_matrix_beta'} 280s print('names in cat = %s' % repr(__pyallitems)) 280s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 280s print('names in cat -> %s' % repr(__pycitems)) 280s if len(__pycitems)==0: 280s __pydummy = ciffile['_model_site.label'] 280s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 280s print('After category creation, names in cat ->' + repr(__pycitems)) 280s 280s __loop_range1 = range(len(ciffile[__pycitems[0]])) 280s for i in __loop_range1: 280s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 280s __pyallitems = {'_model_site.index', '_model_site.type_symbol', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.radius_contact', '_model_site.adp_matrix_beta'} 280s print('names in cat = %s' % repr(__pyallitems)) 280s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 280s print('names in cat -> %s' % repr(__pycitems)) 280s if len(__pycitems)==0: 280s __pydummy = ciffile['_model_site.label'] 280s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 280s print('After category creation, names in cat ->' + repr(__pycitems)) 280s 280s __loop_range2 = range(len(ciffile[__pycitems[0]])) 280s for j in __loop_range2: 280s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 280s continue 280s 280s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 280s 280s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 280s continue 280s 280s 280s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 280s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 280s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 280s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 280s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 280s 280s 280s 280s 280s 280s 280s Target id: _model_site.cartn_xyz 280s Found explicit loop category alias: m for model_site 280s Target id: _exptl_crystal.colour 280s Target id: _space_group_symop.rt 280s Target id: _cell.reciprocal_angle_gamma 280s Found explicit loop category alias: c for cell 280s Target id: _atom_sites_cartn_transform.mat_22 280s Target id: _atom_sites_cartn_transform.mat_21 280s Target id: _space_group.multiplicity 280s Target id: _cell.reciprocal_vector_a 280s Found explicit loop category alias: c for cell 280s Target id: geom_torsion 280s Syntax error at position 1410, line 147587 token =, value = 280s Surrounding text: .atom_site_label_1 = m1.label 280s .atom_site_label_2 *= m2.label 280s .atom_site_label_3 = m3.label 280s 280s Syntax error in method for geom_torsion; leaving as is 280s ("", 'SyntaxError()') 280s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 280s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 280s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 280s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 280s ~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 280s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 280s tok = call_errorfunc(self.errorfunc, errtoken, self) 280s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 280s r = errorfunc(token) 280s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 280s raise SyntaxError 280s None 280s Target id: _atom_sites_cartn_transform.mat_32 280s Target id: _diffrn_standard_refln.hkl 280s Found explicit loop category alias: d for diffrn_standard_refln 280s Target id: _refln.b_calc 280s Target id: _cell_measurement_refln.hkl 280s Found explicit loop category alias: c for cell_measurement_refln 280s Target id: _atom_type.radius_contact 280s Target id: _cell.reciprocal_length_a 280s Target id: _model_site.adp_eigen_system 280s Target id: _atom_type_scat.dispersion_real 280s Found explicit loop category alias: q for atom_type_scat 280s Target id: _model_site.radius_bond 280s Found explicit loop category alias: m for model_site 280s Found category used as item tag: subscribing 280s Set sub_subject to atom_type 280s Target id: _model_site.fract_xyz 280s Found explicit loop category alias: m for model_site 280s Found category used as item tag: subscribing 280s Set sub_subject to atom_site 280s Target id: _diffrn_orient_refln.hkl 280s Found explicit loop category alias: a for diffrn_orient_refln 280s Target id: _geom_bond.distance 280s Found explicit loop category alias: b for geom_bond 280s Found category used as item tag: subscribing 280s Set sub_subject to atom_site 280s Target id: _atom_sites_cartn_transform.mat_13 280s Target id: _refine_diff.density_max 280s Target id: _reflns.limit_max 280s Found explicit loop category alias: t for reflns 280s Target id: _cell.convert_uij_to_betaij 280s Found explicit loop category alias: c for cell 280s Target id: _refln.f_squared_meas_su 280s Target id: _atom_site_aniso.type_symbol 280s Target id: _geom_angle.value 280s Found explicit loop category alias: a for geom_angle 280s Found category used as item tag: subscribing 280s Set sub_subject to atom_site 280s Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] 280s Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] 280s Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 280s Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] 280s Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] 280s Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"] 280s Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] 280s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 280s def SymKey (s,ciffile): 280s if s=='.': 280s n = 1 280s 280s else: 280s n = int( s[0]) 280s 280s SymKey = n 280s 280s 280s return SymKey 280s 280s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 280s def Closest (v,w,ciffile): 280s d = numpy.subtract(v,w) 280s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 280s 280s Closest = list( [drel_runtime.drel_add(v,t),t]) 280s 280s 280s return Closest 280s 280s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 280s def AtomType (s,ciffile): 280s m = len( s) 280s n = 1 280s 280s if m>1 and s[1] not in '0123456789': 280s n = 2 280s 280s 280s if m>2 and s[2] in '+-': 280s n = 3 280s 280s 280s if m>3 and s[3] in '+-': 280s n = 4 280s 280s 280s AtomType = s[0:n] 280s 280s 280s return AtomType 280s 280s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 280s def SeitzFromJones (j,ciffile): 280s joneschrs = "123456xyz/,+- " 280s s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') 280s 280s axis = 0 280s 280s sign = 1 280s 280s inum = 0 280s 280s for i in range(0,numpy.subtract(len( j),1)+1,1): 280s c = j[i] 280s if c not in joneschrs: 280s print( 'illegal char in symmetry xyz') 280s 280s 280s if c==' ': 280s continue 280s 280s 280s if c==',': 280s axis = drel_runtime.aug_add(axis,1) 280s inum = 0 280s 280s sign = 1 280s 280s 280s elif c=='+': 280s sign = drel_runtime.drel_dot(+1,1) 280s 280s elif c=='-': 280s sign = drel_runtime.drel_dot(-1,1) 280s 280s elif c=='x': 280s s[axis,0] = sign 280s 280s elif c=='y': 280s s[axis,1] = sign 280s 280s elif c=='z': 280s s[axis,2] = sign 280s 280s else: 280s if inum==0: 280s m = int( c) 280s 280s if inum==1 and c!='/': 280s print( 'illegal num in symmetry xyz') 280s 280s 280s if inum==2: 280s n = int( c) 280s if n==5: 280s print( 'illegal translation in symmetry xyz') 280s 280s 280s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 280s 280s sign = 1 280s 280s 280s 280s inum = drel_runtime.aug_add(inum,1) 280s 280s 280s 280s 280s 280s SeitzFromJones = s 280s 280s 280s return SeitzFromJones 281s 281s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 281s def Symop (n,t,ciffile): 281s d = drel_runtime.drel_add(t,5) 281s Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) 281s 281s 281s return Symop 281s 281s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 281s def SymLat (s,ciffile): 281s if s[0]==' ': 281s v = StarList([5,5,5]) 281s 281s else: 281s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 281s 281s SymLat = numpy.subtract(v,5) 281s 281s 281s return SymLat 281s 281s Set sub_subject to space_group_symop 281s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 281s def SymEquiv (c,x,ciffile): 281s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 281s SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) 281s 281s 281s return SymEquiv 281s 281s demo_dic0.1.1 is a DDLm dictionary 281s Import mode All applied to following frames 281s [] 281s Loopable cats:['array_element_size', 'diffrn_radiation_wavelength', 'diffrn_refln', 'diffrn_data_frame', 'array_structure_list_section', 'diffrn_scan_frame', 'detector_axis', 'array_data', 'array_structure_list', 'diffrn_measurement_axis', 'diffrn_scan', 'diffrn_scan_frame_monitor', 'array_intensities', 'array_structure_list_axis', 'scan_array_data', 'diffrn_scan_simple_frames', 'diffrn_detector', 'diffrn_detector_axis', 'diffrn_measurement', 'simple_array_axis', 'simple_data_axis', 'diffrn_scan_frame_axis', 'diffrn_detector_element', 'diffrn_detector_monolithic', 'array_structure', 'diffrn_detector_monolithic_element', 'diffrn_scan_axis', 'diffrn_scan_simple', 'full_frame', 'axis', 'diffrn_radiation', 'goniometer_axis'] 281s Expansion list:{} 281s Expansion cat/obj values: {} 281s Keys for categories{'array_element_size': [['_array_element_size.array_id', '_array_element_size.index']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_refln': [['_diffrn_refln.diffrn_id', '_diffrn_refln.id', '_diffrn_refln.frame_id']], 'diffrn_data_frame': [['_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.scan_id']], 'array_structure_list_section': [['_array_structure_list_section.id', '_array_structure_list_section.array_id', '_array_structure_list_section.index']], 'diffrn_scan_frame': [['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id']], 'detector_axis': [['_detector_axis.id']], 'array_data': [['_array_data.binary_id']], 'array_structure_list': [['_array_structure_list.array_id', '_array_structure_list.index']], 'diffrn_measurement_axis': [['_diffrn_measurement_axis.measurement_device', '_diffrn_measurement_axis.measurement_id', '_diffrn_measurement_axis.axis_id']], 'diffrn_scan': [['_diffrn_scan.id']], 'diffrn_scan_frame_monitor': [['_diffrn_scan_frame_monitor.id', '_diffrn_scan_frame_monitor.detector_id', '_diffrn_scan_frame_monitor.scan_id', '_diffrn_scan_frame_monitor.frame_id']], 'array_intensities': [['_array_intensities.binary_id']], 'array_structure_list_axis': [['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id']], 'scan_array_data': [['_scan_array_data.scan_id']], 'diffrn_scan_simple_frames': [['_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_id']], 'diffrn_detector': [['_diffrn_detector.diffrn_id', '_diffrn_detector.id']], 'diffrn_detector_axis': [['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id']], 'diffrn_measurement': [['_diffrn_measurement.device', '_diffrn_measurement.diffrn_id', '_diffrn_measurement.id']], 'simple_array_axis': [['_detector_axis.id']], 'simple_data_axis': [['_simple_data_axis.id']], 'diffrn_scan_frame_axis': [['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id']], 'diffrn_detector_element': [['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id']], 'diffrn_detector_monolithic': [['_diffrn_detector_monolithic.id']], 'array_structure': [['_array_structure.id']], 'diffrn_detector_monolithic_element': [['_diffrn_detector_monolithic_element.key']], 'diffrn_scan_axis': [['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id']], 'diffrn_scan_simple': [['_diffrn_scan_simple.scan_id']], 'full_frame': [['_full_frame.id']], 'axis': [['_axis.id', '_axis.equipment']], 'diffrn_radiation': [['_diffrn_radiation.diffrn_id']], 'goniometer_axis': [['_goniometer_axis.id']]} 281s Doing full dictionary initialisation 281s Target id: _simple_array_axis.vector_convention2 281s Found explicit loop category alias: saa for simple_array_axis 281s Target id: _diffrn_scan_simple.axis_id 281s Found explicit loop category alias: dss for diffrn_scan_simple 281s Target id: _full_frame.frame_id 281s Target id: _axis.vector_convention2 281s Target id: _diffrn_scan.number_of_scanned_axes 281s Found explicit loop category alias: ds for diffrn_scan 281s Target id: _axis.key 281s Target id: diffrn_scan_frame 281s WARNING: no assignment to __dreltarget in 'diffrn_scan_frame' (this is OK for category methods) 281s __dreltarget.update({'_diffrn_scan_frame.scan_id':__dreltarget.get('_diffrn_scan_frame.scan_id',[])+[__w0]}) 281s __dreltarget.update({'_diffrn_scan_frame.frame_id':__dreltarget.get('_diffrn_scan_frame.frame_id',[])+[__w1]}) 281s __dreltarget.update({'_diffrn_scan_frame.frame_number':__dreltarget.get('_diffrn_scan_frame.frame_number',[])+[__w2]}) 281s 281s 281s 281s Target id: _diffrn_scan_simple_frames.id 281s Found explicit loop category alias: dssf for diffrn_scan_simple_frames 281s Target id: _diffrn_scan.frame_id_start 281s Found explicit loop category alias: ds for diffrn_scan 281s Target id: array_data 281s WARNING: no assignment to __dreltarget in 'array_data' (this is OK for category methods) 281s __pyallitems = {'_diffrn_scan_simple_frames.frame_number', '_diffrn_scan_simple_frames.array_data', '_diffrn_scan_simple_frames.array_id', '_diffrn_scan_simple_frames.element_id', '_diffrn_scan_simple_frames.scan_id', '_diffrn_scan_simple_frames.axis_id', '_diffrn_scan_simple_frames.frame_id', '_diffrn_scan_simple_frames.binary_id', '_diffrn_scan_simple_frames.id'} 281s print('names in cat = %s' % repr(__pyallitems)) 281s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 281s print('names in cat -> %s' % repr(__pycitems)) 281s if len(__pycitems)==0: 281s __pydummy = ciffile['_diffrn_scan_simple_frames.id'] 281s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 281s print('After category creation, names in cat ->' + repr(__pycitems)) 281s 281s __loop_range2 = range(len(ciffile[__pycitems[0]])) 281s for __pi2 in __loop_range2: 281s __dreltarget.update({'_array_data.array_id':__dreltarget.get('_array_data.array_id',[])+[ciffile["_diffrn_scan_simple_frames.array_id"][__pi2]]}) 281s __dreltarget.update({'_array_data.binary_id':__dreltarget.get('_array_data.binary_id',[])+[ciffile["_diffrn_scan_simple_frames.binary_id"][__pi2]]}) 281s __dreltarget.update({'_array_data.as_integers':__dreltarget.get('_array_data.as_integers',[])+[ciffile["_diffrn_scan_simple_frames.array_data"][__pi2]]}) 281s 281s 281s 281s 281s Target id: _axis.vector 281s Target id: _diffrn_detector_monolithic_element.key 281s Target id: _diffrn_scan_axis.key 281s Target id: _diffrn_scan_frame.key 281s Target id: _diffrn_data_frame.detector_element_key 281s Target id: _diffrn_scan.number_of_detectors 281s Target id: _full_frame.id 281s Target id: _axis.vector[3] 281s Target id: _axis.vector[2] 281s Target id: _full_frame.scan_id 281s Target id: scan_array_data 281s WARNING: no assignment to __dreltarget in 'scan_array_data' (this is OK for category methods) 281s __pyallitems = {'_diffrn_scan_simple.scan_id', '_diffrn_scan_simple.axis_id'} 281s print('names in cat = %s' % repr(__pyallitems)) 281s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 281s print('names in cat -> %s' % repr(__pycitems)) 281s if len(__pycitems)==0: 281s __pydummy = ciffile['_'] 281s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 281s print('After category creation, names in cat ->' + repr(__pycitems)) 281s 281s __loop_range1 = range(len(ciffile[__pycitems[0]])) 281s for __pi1 in __loop_range1: 281s __dreltarget.update({'_scan_array_data.scan_id':__dreltarget.get('_scan_array_data.scan_id',[])+[ciffile["_diffrn_scan_simple.scan_id"][__pi1]]}) 281s 281s 281s 281s Target id: _axis.offset 281s Target id: diffrn_scan_simple_frames 281s WARNING: no assignment to __dreltarget in 'diffrn_scan_simple_frames' (this is OK for category methods) 281s __pyallitems = {'_scan_array_data.scan_id', '_scan_array_data.array_data'} 281s print('names in cat = %s' % repr(__pyallitems)) 281s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 281s print('names in cat -> %s' % repr(__pycitems)) 281s if len(__pycitems)==0: 281s __pydummy = ciffile['_scan_array_data.scan_id'] 281s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 281s print('After category creation, names in cat ->' + repr(__pycitems)) 281s 281s __loop_range1 = range(len(ciffile[__pycitems[0]])) 281s for __pi1 in __loop_range1: 281s for frame_no in range(1,len( ciffile["_scan_array_data.array_data"][__pi1])+1,1): 281s __dreltarget.update({'_diffrn_scan_simple_frames.frame_number':__dreltarget.get('_diffrn_scan_simple_frames.frame_number',[])+[frame_no]}) 281s __dreltarget.update({'_diffrn_scan_simple_frames.array_data':__dreltarget.get('_diffrn_scan_simple_frames.array_data',[])+[ciffile["_scan_array_data.array_data"][__pi1][numpy.subtract(frame_no,1)]]}) 281s __dreltarget.update({'_diffrn_scan_simple_frames.scan_id':__dreltarget.get('_diffrn_scan_simple_frames.scan_id',[])+[ciffile["_scan_array_data.scan_id"][__pi1]]}) 281s __dreltarget.update({'_diffrn_scan_simple_frames.frame_id':__dreltarget.get('_diffrn_scan_simple_frames.frame_id',[])+[drel_runtime.drel_add('Frame',str( frame_no))]}) 281s __dreltarget.update({'_diffrn_scan_simple_frames.array_id':__dreltarget.get('_diffrn_scan_simple_frames.array_id',[])+['Array1']}) 281s __dreltarget.update({'_diffrn_scan_simple_frames.binary_id':__dreltarget.get('_diffrn_scan_simple_frames.binary_id',[])+[str( frame_no)]}) 281s __dreltarget.update({'_diffrn_scan_simple_frames.id':__dreltarget.get('_diffrn_scan_simple_frames.id',[])+[StarList([ciffile["_scan_array_data.scan_id"][__pi1],drel_runtime.drel_add('Frame',str( frame_no))])]}) 281s 281s 281s 281s 281s Target id: _diffrn_detector.number_of_elements 281s Found explicit loop category alias: dd for diffrn_detector 281s Target id: _array_structure_list.id 281s Target id: simple_array_axis 281s WARNING: no assignment to __dreltarget in 'simple_array_axis' (this is OK for category methods) 281s seen_sets = list() 281s seen_axes = list() 281s coupled_sets = list() 281s __pyallitems = {'_array_structure_list_axis.variant', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.id', '_array_structure_list_axis.angle', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.displacement'} 281s print('names in cat = %s' % repr(__pyallitems)) 281s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 281s print('names in cat -> %s' % repr(__pycitems)) 281s if len(__pycitems)==0: 281s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 281s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 281s print('After category creation, names in cat ->' + repr(__pycitems)) 281s 281s __loop_range1 = range(len(ciffile[__pycitems[0]])) 281s for __pi1 in __loop_range1: 281s if ciffile["_array_structure_list_axis.axis_id"][__pi1] not in seen_axes: 281s seen_axes = drel_runtime.aug_append(seen_axes,ciffile["_array_structure_list_axis.axis_id"][__pi1]) 281s 281s if ciffile["_array_structure_list_axis.axis_set_id"][__pi1] not in seen_sets: 281s seen_sets = drel_runtime.aug_append(seen_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 281s 281s else: 281s coupled_sets = drel_runtime.aug_append(coupled_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 281s 281s 281s 281s coupled_axes = list() 281s __pyallitems = {'_array_structure_list_axis.variant', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.id', '_array_structure_list_axis.angle', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.displacement'} 281s print('names in cat = %s' % repr(__pyallitems)) 281s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 281s print('names in cat -> %s' % repr(__pycitems)) 281s if len(__pycitems)==0: 281s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 281s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 281s print('After category creation, names in cat ->' + repr(__pycitems)) 281s 281s __loop_range2 = range(len(ciffile[__pycitems[0]])) 281s for __pi2 in __loop_range2: 281s if ciffile["_array_structure_list_axis.axis_set_id"][__pi2] in coupled_sets: 281s coupled_axes = drel_runtime.aug_append(coupled_axes,ciffile["_array_structure_list_axis.axis_id"][__pi2]) 281s 281s 281s __pyallitems = {'_axis.depends_on', '_axis.equipment_component', '_axis.vector[3]', '_axis.vector_convention2', '_axis.vector', '_axis.offset[3]', '_axis.key', '_axis.vector[2]', '_axis.rotation', '_axis.offset_convention2', '_axis.offset[1]', '_axis.id', '_axis.type', '_axis.offset[2]', '_axis.vector[1]', '_axis.system', '_axis.rotation_axis', '_axis.offset', '_axis.equipment'} 281s print('names in cat = %s' % repr(__pyallitems)) 281s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 281s print('names in cat -> %s' % repr(__pycitems)) 281s if len(__pycitems)==0: 281s __pydummy = ciffile['_axis.id'] 281s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 281s print('After category creation, names in cat ->' + repr(__pycitems)) 281s 281s __loop_range2 = range(len(ciffile[__pycitems[0]])) 281s for __pi2 in __loop_range2: 281s if ciffile["_axis.id"][__pi2] in seen_axes and ciffile["_axis.id"][__pi2] not in coupled_axes: 281s __dreltarget.update({'_simple_array_axis.id':__dreltarget.get('_simple_array_axis.id',[])+[ciffile["_axis.id"][__pi2]]}) 281s __dreltarget.update({'_simple_array_axis.vector':__dreltarget.get('_simple_array_axis.vector',[])+[ciffile["_axis.vector"][__pi2]]}) 281s __dreltarget.update({'_simple_array_axis.offset':__dreltarget.get('_simple_array_axis.offset',[])+[ciffile["_axis.offset"][__pi2]]}) 281s __dreltarget.update({'_simple_array_axis.type':__dreltarget.get('_simple_array_axis.type',[])+[ciffile["_axis.type"][__pi2]]}) 281s 281s 281s 281s 281s Target id: simple_data_axis 281s Set sub_subject to diffrn_scan 281s Set sub_subject to full_frame 281s Set sub_subject to diffrn_scan_simple 281s WARNING: no assignment to __dreltarget in 'simple_data_axis' (this is OK for category methods) 281s __pyallitems = {'_scan_array_data.scan_id', '_scan_array_data.array_data'} 281s print('names in cat = %s' % repr(__pyallitems)) 281s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 281s print('names in cat -> %s' % repr(__pycitems)) 281s if len(__pycitems)==0: 281s __pydummy = ciffile['_scan_array_data.scan_id'] 281s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 281s print('After category creation, names in cat ->' + repr(__pycitems)) 281s 281s __loop_range1 = range(len(ciffile[__pycitems[0]])) 281s for __pi1 in __loop_range1: 281s scan_id = ciffile["_scan_array_data.scan_id"][__pi1] 281s one_frame_id = getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan'),'_diffrn_scan.frame_id_start') 281s 281s frame_key = StarList([scan_id,one_frame_id]) 281s 281s one_array = getattr(ciffile.GetKeyedSemanticPacket(frame_key,'full_frame'),'_full_frame.array_id') 281s 281s maxprec = 0 281s 281s __pyallitems = {'_array_structure_list.array_section_id', '_array_structure_list.axis_set_id', '_array_structure_list.index', '_array_structure_list.array_id', '_array_structure_list.direction', '_array_structure_list.precedence', '_array_structure_list.dimension', '_array_structure_list.id'} 281s print('names in cat = %s' % repr(__pyallitems)) 281s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 281s print('names in cat -> %s' % repr(__pycitems)) 281s if len(__pycitems)==0: 281s __pydummy = ciffile['_array_structure_list.array_id'] 281s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 281s print('After category creation, names in cat ->' + repr(__pycitems)) 281s 281s __loop_range2 = range(len(ciffile[__pycitems[0]])) 281s for __pi2 in __loop_range2: 281s if ciffile["_array_structure_list.array_id"][__pi2]==one_array: 281s setid = ciffile["_array_structure_list.axis_set_id"][__pi2] 281s precedence = ciffile["_array_structure_list.precedence"][__pi2] 281s 281s maxprec = max( StarList([maxprec,precedence])) 281s 281s __pyallitems = {'_array_structure_list_axis.variant', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.id', '_array_structure_list_axis.angle', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.displacement'} 281s print('names in cat = %s' % repr(__pyallitems)) 281s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 281s print('names in cat -> %s' % repr(__pycitems)) 281s if len(__pycitems)==0: 281s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 281s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 281s print('After category creation, names in cat ->' + repr(__pycitems)) 281s 281s __loop_range3 = range(len(ciffile[__pycitems[0]])) 281s for __pi3 in __loop_range3: 281s if ciffile["_array_structure_list_axis.axis_set_id"][__pi3]==setid: 281s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 281s __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[ciffile["_array_structure_list_axis.axis_id"][__pi3]]}) 281s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[precedence]}) 281s 281s 281s 281s 281s 281s 281s 281s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 281s __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan_simple'),'_diffrn_scan_simple.axis_id')]}) 281s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[drel_runtime.drel_add(maxprec,1)]}) 281s 281s 281s 281s 281s Target id: _scan_array_data.array_data 281s Found explicit loop category alias: sad for scan_array_data 281s Set sub_subject to diffrn_scan 281s Set sub_subject to diffrn_scan_frame 281s Set sub_subject to full_frame 281s Set sub_subject to array_data 281s Target id: _diffrn_data_frame.key 281s Found explicit loop category alias: ddf for diffrn_data_frame 281s Target id: _axis.vector[1] 281s Target id: _array_structure_list_axis.id 281s Target id: _diffrn_detector_element.key 281s Target id: _simple_array_axis.offset_convention2 281s Found explicit loop category alias: saa for simple_array_axis 281s Target id: _axis.offset_convention2 281s All recursive calls will set allow_defaults to False 281s Recursion watch: call stack: ['_diffrn_data_frame.binary_id'] 281s Aliases for _diffrn_data_frame.binary_id: [] 281s **Now populating category diffrn_data_frame from pulled-back category ['full_frame'] 281s Using _full_frame.id to populate _diffrn_data_frame.key 281s _full_frame.id: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 281s Source dataname set: {'binary_id', 'frame_id', 'id', 'scan_id', 'detector_element_key', 'array_id', 'detector_element_id'} 281s Target dataname set: {'binary_id', 'key', 'center_slow', 'center_fast', 'array_section_id', 'center_units', 'id', 'detector_id', 'detector_element_key', 'scan_id', 'details', 'array_id', 'detector_element_id'} 281s Projecting through following datanames from full_frame to diffrn_data_frame{'binary_id', 'scan_id', 'array_id', 'detector_element_id'} 281s _full_frame.binary_id: is_value False provide_value False value ['1', '2', '3', '4', '5'] 281s _full_frame.scan_id: is_value False provide_value False value ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1'] 281s _full_frame.array_id: is_value False provide_value False value ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'] 281s _full_frame.detector_element_id: is_value False provide_value False value ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'] 281s Now storing {'_diffrn_data_frame.key': [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']], '_diffrn_data_frame.binary_id': ['1', '2', '3', '4', '5'], '_diffrn_data_frame.scan_id': ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1'], '_diffrn_data_frame.array_id': ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'], '_diffrn_data_frame.detector_element_id': ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1']} 281s Adding _diffrn_data_frame.key, found pre-existing names: [] 281s _diffrn_data_frame.key: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 281s _diffrn_data_frame.key: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 281s _diffrn_data_frame.key: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 281s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_detector_axis.id', '_detector_axis.type', '_detector_axis.equipment', '_detector_axis.depends_on', '_detector_axis.vector', '_detector_axis.offset'], 4: ['_goniometer_axis.id', '_goniometer_axis.type', '_goniometer_axis.equipment', '_goniometer_axis.depends_on', '_goniometer_axis.vector', '_goniometer_axis.offset'], 5: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 6: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 7: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 8: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 9: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 10: ['_full_frame.scan_id', '_full_frame.id', '_full_frame.detector_element_id', '_full_frame.detector_id', '_full_frame.array_id', '_full_frame.binary_id'], 11: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 12: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 13: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 14: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 15: ['_diffrn_detector_monolithic.id', '_diffrn_detector_monolithic.diffrn_id', '_diffrn_detector_monolithic.type', '_diffrn_detector_monolithic.details', '_diffrn_detector_monolithic.number_of_axes', '_diffrn_detector_monolithic.layer_thickness'], 16: ['_diffrn_detector_monolithic_element.id', '_diffrn_detector_monolithic_element.detector_id'], 17: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 18: ['_diffrn_data_frame.key']} 281s Adding _diffrn_data_frame.binary_id, found pre-existing names: ['_diffrn_data_frame.key'] 281s _diffrn_data_frame.key: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 281s _diffrn_data_frame.binary_id: is_value False provide_value False value ['1', '2', '3', '4', '5'] 281s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_detector_axis.id', '_detector_axis.type', '_detector_axis.equipment', '_detector_axis.depends_on', '_detector_axis.vector', '_detector_axis.offset'], 4: ['_goniometer_axis.id', '_goniometer_axis.type', '_goniometer_axis.equipment', '_goniometer_axis.depends_on', '_goniometer_axis.vector', '_goniometer_axis.offset'], 5: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 6: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 7: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 8: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 9: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 10: ['_full_frame.scan_id', '_full_frame.id', '_full_frame.detector_element_id', '_full_frame.detector_id', '_full_frame.array_id', '_full_frame.binary_id'], 11: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 12: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 13: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 14: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 15: ['_diffrn_detector_monolithic.id', '_diffrn_detector_monolithic.diffrn_id', '_diffrn_detector_monolithic.type', '_diffrn_detector_monolithic.details', '_diffrn_detector_monolithic.number_of_axes', '_diffrn_detector_monolithic.layer_thickness'], 16: ['_diffrn_detector_monolithic_element.id', '_diffrn_detector_monolithic_element.detector_id'], 17: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 18: ['_diffrn_data_frame.key', '_diffrn_data_frame.binary_id']} 281s Adding _diffrn_data_frame.scan_id, found pre-existing names: ['_diffrn_data_frame.binary_id', '_diffrn_data_frame.key'] 281s _diffrn_data_frame.binary_id: is_value False provide_value False value ['1', '2', '3', '4', '5'] 281s _diffrn_data_frame.scan_id: is_value False provide_value False value ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1'] 281s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_detector_axis.id', '_detector_axis.type', '_detector_axis.equipment', '_detector_axis.depends_on', '_detector_axis.vector', '_detector_axis.offset'], 4: ['_goniometer_axis.id', '_goniometer_axis.type', '_goniometer_axis.equipment', '_goniometer_axis.depends_on', '_goniometer_axis.vector', '_goniometer_axis.offset'], 5: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 6: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 7: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 8: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 9: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 10: ['_full_frame.scan_id', '_full_frame.id', '_full_frame.detector_element_id', '_full_frame.detector_id', '_full_frame.array_id', '_full_frame.binary_id'], 11: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 12: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 13: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 14: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 15: ['_diffrn_detector_monolithic.id', '_diffrn_detector_monolithic.diffrn_id', '_diffrn_detector_monolithic.type', '_diffrn_detector_monolithic.details', '_diffrn_detector_monolithic.number_of_axes', '_diffrn_detector_monolithic.layer_thickness'], 16: ['_diffrn_detector_monolithic_element.id', '_diffrn_detector_monolithic_element.detector_id'], 17: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 18: ['_diffrn_data_frame.key', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.scan_id']} 281s Adding _diffrn_data_frame.array_id, found pre-existing names: ['_diffrn_data_frame.binary_id', '_diffrn_data_frame.scan_id', '_diffrn_data_frame.key'] 281s _diffrn_data_frame.binary_id: is_value False provide_value False value ['1', '2', '3', '4', '5'] 281s _diffrn_data_frame.array_id: is_value False provide_value False value ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'] 281s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_detector_axis.id', '_detector_axis.type', '_detector_axis.equipment', '_detector_axis.depends_on', '_detector_axis.vector', '_detector_axis.offset'], 4: ['_goniometer_axis.id', '_goniometer_axis.type', '_goniometer_axis.equipment', '_goniometer_axis.depends_on', '_goniometer_axis.vector', '_goniometer_axis.offset'], 5: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 6: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 7: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 8: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 9: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 10: ['_full_frame.scan_id', '_full_frame.id', '_full_frame.detector_element_id', '_full_frame.detector_id', '_full_frame.array_id', '_full_frame.binary_id'], 11: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 12: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 13: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 14: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 15: ['_diffrn_detector_monolithic.id', '_diffrn_detector_monolithic.diffrn_id', '_diffrn_detector_monolithic.type', '_diffrn_detector_monolithic.details', '_diffrn_detector_monolithic.number_of_axes', '_diffrn_detector_monolithic.layer_thickness'], 16: ['_diffrn_detector_monolithic_element.id', '_diffrn_detector_monolithic_element.detector_id'], 17: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 18: ['_diffrn_data_frame.key', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.scan_id', '_diffrn_data_frame.array_id']} 281s Adding _diffrn_data_frame.detector_element_id, found pre-existing names: ['_diffrn_data_frame.binary_id', '_diffrn_data_frame.scan_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.key'] 281s _diffrn_data_frame.binary_id: is_value False provide_value False value ['1', '2', '3', '4', '5'] 281s _diffrn_data_frame.detector_element_id: is_value False provide_value False value ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'] 282s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_detector_axis.id', '_detector_axis.type', '_detector_axis.equipment', '_detector_axis.depends_on', '_detector_axis.vector', '_detector_axis.offset'], 4: ['_goniometer_axis.id', '_goniometer_axis.type', '_goniometer_axis.equipment', '_goniometer_axis.depends_on', '_goniometer_axis.vector', '_goniometer_axis.offset'], 5: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 6: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 7: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 8: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 9: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 10: ['_full_frame.scan_id', '_full_frame.id', '_full_frame.detector_element_id', '_full_frame.detector_id', '_full_frame.array_id', '_full_frame.binary_id'], 11: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 12: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 13: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 14: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 15: ['_diffrn_detector_monolithic.id', '_diffrn_detector_monolithic.diffrn_id', '_diffrn_detector_monolithic.type', '_diffrn_detector_monolithic.details', '_diffrn_detector_monolithic.number_of_axes', '_diffrn_detector_monolithic.layer_thickness'], 16: ['_diffrn_detector_monolithic_element.id', '_diffrn_detector_monolithic_element.detector_id'], 17: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 18: ['_diffrn_data_frame.key', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.scan_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.detector_element_id']}. 282s Fixing item order for ['_diffrn_data_frame.key'] 282s **Tried pullbacks, obtained for diffrn_data_frame {'_diffrn_data_frame.key': [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']], '_diffrn_data_frame.binary_id': ['1', '2', '3', '4', '5'], '_diffrn_data_frame.scan_id': ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1'], '_diffrn_data_frame.array_id': ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'], '_diffrn_data_frame.detector_element_id': ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1']} 282s Set _diffrn_data_frame.binary_id to derived value ['1', '2', '3', '4', '5'] 282s CIF_CORE3.0.06 is a DDLm dictionary 282s Import mode All applied to following frames 282s ['_diffrn_refln.counts_bg_1', '_atom_site_aniso.u_33', '_geom_hbond.atom_site_label_d', '_diffrn_orient_matrix.ub_22', '_atom_site.label_component_6', '_diffrn_standard_refln.index_k', '_atom_site_aniso.b_13', '_atom_type.element_symbol', '_geom_contact.atom_site_label_2', '_diffrn_orient_refln.angle_omega', '_reflns.limit_h_min', '_reflns.limit_l_min', '_exptl_crystal_face.diffr_kappa', '_atom_type_scat.hi_ang_fox_c2', '_diffrn_orient_matrix.ub_31', '_atom_site.cartn_x_su', '_geom_torsion.site_symmetry_4', '_atom_site_aniso.u_33_su', '_atom_type_scat.cromer_mann_b2', '_diffrn_orient_refln.angle_kappa', '_diffrn_refln.counts_total', '_atom_site_aniso.b_23_su', '_cell_measurement_refln.index_k', '_diffrn_reflns_transf_matrix.12', '_diffrn_orient_refln.angle_chi', '_atom_site.cartn_y_su', '_cell.length_a', '_diffrn_refln.index_k', '_atom_site_aniso.u_23_su', '_diffrn_orient_matrix.ub_32', '_diffrn_refln.angle_psi', '_atom_site.label_component_4', '_cell_measurement_refln.index_h', '_atom_site_aniso.b_22', '_cell.angle_gamma_su', '_cell_measurement_refln.index_l', '_geom_torsion.atom_site_label_2', '_exptl_crystal_face.diffr_chi', '_geom_angle.site_symmetry_3', '_diffrn_refln.index_h', '_exptl_crystal_face.diffr_psi', '_geom_angle.site_symmetry_1', '_atom_sites_cartn_transform.vec_2', '_cell.angle_beta', '_atom_sites_fract_transform.mat_22', '_atom_site_aniso.b_11_su', '_atom_sites_fract_transform.mat_13', '_reflns.limit_k_min', '_diffrn_reflns_transf_matrix.13', '_geom_bond.atom_site_label_1', '_diffrn_refln.counts_bg_2', '_diffrn_reflns.limit_l_min', '_atom_site_aniso.u_11', '_atom_sites_cartn_transform.mat_11', '_diffrn_orient_matrix.ub_13', '_diffrn_reflns.limit_l_max', '_atom_sites_fract_transform.mat_11', '_display_colour.blue', '_refln.index_l', '_diffrn_orient_refln.angle_psi', '_atom_sites_fract_transform.mat_23', '_atom_type.atomic_mass', '_atom_sites_fract_transform.mat_31', '_geom_angle.atom_site_label_3', '_atom_site_aniso.b_33', '_atom_site_aniso.b_11', '_diffrn_reflns_transf_matrix.11', '_geom_bond.site_symmetry_1', '_atom_site.fract_y_su', '_geom_torsion.atom_site_label_4', '_reflns.limit_l_max', '_atom_site.fract_z_su', '_diffrn_refln.counts_peak', '_space_group.name_h-m_ref', '_atom_site.label_component_2', '_cell.angle_beta_su', '_atom_site_aniso.u_23', '_geom_torsion.site_symmetry_2', '_diffrn_orient_refln.index_l', '_atom_sites_cartn_transform.mat_33', '_geom_torsion.atom_site_label_3', '_atom_site.label_component_1', '_atom_sites_cartn_transform.mat_31', '_geom_angle.atom_site_label_1', '_diffrn_orient_refln.index_k', '_atom_sites_fract_transform.mat_33', '_atom_site_aniso.u_11_su', '_atom_sites_cartn_transform.mat_23', '_cell.length_b_su', '_exptl_crystal_appearance.hue', '_atom_site.label_component_3', '_geom_bond.atom_site_label_2', '_atom_site.fract_z', '_cell.angle_alpha_su', '_diffrn_orient_matrix.ub_11', '_atom_sites_fract_transform.vec_3', '_display_colour.red', '_diffrn_reflns_transf_matrix.31', '_atom_site.fract_y', '_atom_site_aniso.b_13_su', '_geom_torsion.site_symmetry_3', '_diffrn_reflns.limit_h_min', '_diffrn_standard_refln.index_h', '_cell.angle_gamma', '_atom_site_aniso.u_13_su', '_atom_type_scat.hi_ang_fox_c1', '_diffrn_reflns_transf_matrix.22', '_atom_site.label', '_atom_type.electron_count', '_atom_type_scat.cromer_mann_c', '_diffrn_orient_refln.index_h', '_model_site.symop', '_atom_site_aniso.u_22', '_geom_angle.site_symmetry_2', '_atom_site.fract_x', '_atom_type.atomic_number', '_diffrn_orient_matrix.ub_23', '_atom_site.cartn_z', '_atom_sites_fract_transform.mat_12', '_diffrn_orient_matrix.ub_12', '_atom_type_scat.cromer_mann_b1', '_geom_hbond.site_symmetry_h', '_atom_type.display_colour', '_atom_site_aniso.b_12_su', '_diffrn_refln.angle_phi', '_diffrn_refln.angle_theta', '_reflns.limit_h_max', '_geom_torsion.atom_site_label_1', '_atom_type_scat.hi_ang_fox_c0', '_diffrn_source.target', '_geom_torsion.site_symmetry_1', '_geom_hbond.atom_site_label_h', '_diffrn_reflns_transf_matrix.23', '_atom_type_scat.dispersion_imag_mo', '_diffrn_orient_matrix.ub_33', '_atom_site_aniso.b_23', '_exptl_crystal_face.index_h', '_refln.index_k', '_diffrn_refln.counts_net', '_diffrn_orient_matrix.ub_21', '_atom_site.cartn_x', '_atom_sites_cartn_transform.vec_1', '_cell.angle_alpha', '_atom_type_scat.cromer_mann_b4', '_atom_site.fract_x_su', '_geom_hbond.site_symmetry_d', '_atom_sites_cartn_transform.mat_12', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.cromer_mann_a3', '_cell.length_c', '_reflns.limit_k_max', '_exptl_crystal_face.index_k', '_diffrn_reflns_transf_matrix.21', '_diffrn_refln.angle_kappa', '_atom_site_aniso.b_22_su', '_diffrn_orient_refln.angle_theta', '_cell.length_a_su', '_atom_site_aniso.u_12_su', '_atom_type_scat.cromer_mann_a2', '_geom_contact.site_symmetry_1', '_atom_sites_cartn_transform.vec_3', '_atom_type.radius_bond', '_atom_sites_cartn_transform.mat_22', '_atom_site.cartn_y', '_atom_sites_cartn_transform.mat_21', '_atom_type_scat.dispersion_real_cu', '_atom_sites_fract_transform.mat_32', '_geom_contact.atom_site_label_1', '_geom_hbond.site_symmetry_a', '_atom_site_aniso.b_33_su', '_diffrn_refln.angle_chi', '_atom_sites_cartn_transform.mat_32', '_atom_sites_fract_transform.vec_1', '_cell.length_b', '_atom_site.cartn_z_su', '_atom_type_scat.cromer_mann_b3', '_atom_site_aniso.u_13', '_diffrn_refln.index_l', '_diffrn_reflns_transf_matrix.32', '_atom_site_aniso.b_12', '_atom_sites_fract_transform.vec_2', '_atom_type_scat.hi_ang_fox_c3', '_diffrn_orient_refln.angle_phi', '_geom_contact.site_symmetry_2', '_atom_type_scat.cromer_mann_a1', '_diffrn_reflns.limit_k_min', '_display_colour.green', '_refln.index_h', '_atom_type_scat.dispersion_real_mo', '_diffrn_reflns.limit_h_max', '_geom_hbond.atom_site_label_a', '_diffrn_standard_refln.index_l', '_diffrn_refln.angle_omega', '_exptl_crystal_face.diffr_phi', '_atom_sites_cartn_transform.mat_13', '_exptl_crystal_face.index_l', '_model_site.display_colour', '_atom_site_aniso.u_22_su', '_cell.length_c_su', '_diffrn_reflns.limit_k_max', '_space_group.name_schoenflies', '_atom_type_scat.cromer_mann_a4', '_atom_site.label_component_0', '_atom_site.label_component_5', '_atom_site_aniso.u_12', '_geom_bond.site_symmetry_2', '_display_colour.hue', '_diffrn_reflns_transf_matrix.33', '_atom_sites_fract_transform.mat_21'] 282s TEMPL_ATTR1.4.08 is a DDLm dictionary 282s Import mode All applied to following frames 282s [] 282s Loopable cats:[] 282s Expansion list:{} 282s Expansion cat/obj values: {} 282s Keys for categories{} 282s Added file:///tmp/autopkgtest.Sdh1QQ/build.422/src/dictionaries/templ_attr.cif to cached dictionaries 282s COM_VAL1.4.05 is a DDLm dictionary 282s Import mode All applied to following frames 282s [] 282s Loopable cats:[] 282s Expansion list:{} 282s Expansion cat/obj values: {} 282s Keys for categories{} 282s Added file:///tmp/autopkgtest.Sdh1QQ/build.422/src/dictionaries/templ_enum.cif to cached dictionaries 282s Loopable cats:['diffrn_standard_refln', 'diffrn_radiation_wavelength', 'geom_hbond', 'diffrn_orient_refln', 'atom_site_aniso', 'space_group_wyckoff', 'publ_author', 'diffrn_attenuator', 'refine_ls_class', 'publ_manuscript_incl_extra', 'atom_type', 'model_site', 'audit_link', 'reflns_class', 'display_colour', 'valence_ref', 'journal_index', 'reflns_shell', 'publ_body', 'geom_contact', 'citation_author', 'valence_param', 'diffrn_refln', 'atom_type_scat', 'publ_contact_author', 'space_group_symop', 'diffrn_scale_group', 'geom_angle', 'cell_measurement_refln', 'geom_bond', 'chemical_conn_atom', 'reflns_scale', 'chemical_conn_bond', 'geom_torsion', 'exptl_crystal_face', 'citation', 'refln', 'citation_editor', 'audit_contact_author', 'audit_author', 'atom_site', 'diffrn_reflns_class', 'space_group_generator'] 282s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 282s Expansion cat/obj values: {('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12']} 282s Keys for categories{'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'publ_author': [['_publ_author.name']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'refine_ls_class': [['_refine_ls_class.code']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'model_site': [['_model_site.label', '_model_site.symop']], 'audit_link': [['_audit_link.block_code']], 'reflns_class': [['_reflns_class.code']], 'display_colour': [['_display_colour.hue']], 'valence_ref': [['_valence_ref.id']], 'journal_index': [['_journal_index.id']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'publ_body': [['_publ_body.label']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'valence_param': [['_valence_param.id']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'publ_contact_author': [['_publ_contact_author.name']], 'space_group_symop': [['_space_group_symop.id']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'reflns_scale': [['_reflns_scale.group_code']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'citation': [['_citation.id']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'audit_contact_author': [['_audit_contact_author.name']], 'audit_author': [['_audit_author.name']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'space_group_generator': [['_space_group_generator.key']]} 282s Doing full dictionary initialisation 282s Target id: _diffrn_orient_matrix.ubij 282s Found explicit loop category alias: o for diffrn_orient_matrix 282s Target id: _space_group_symop.r 282s Target id: _refln.sin_theta_over_lambda 282s Found explicit loop category alias: r for refln 282s Target id: _cell.atomic_mass 282s Target id: _cell.metric_tensor 282s Found explicit loop category alias: c for cell 282s Target id: _geom_hbond.distance_da 282s Found explicit loop category alias: g for geom_hbond 282s Found category used as item tag: subscribing 282s Set sub_subject to atom_site 282s Found category used as item tag: subscribing 282s Set sub_subject to atom_site 282s Target id: _display_colour.rgb 282s Found explicit loop category alias: c for display_colour 282s Target id: _atom_site.cartn_xyz 282s Found explicit loop category alias: a for atom_site 282s Target id: _atom_site_aniso.matrix_u 282s Found explicit loop category alias: a for atom_site_aniso 282s Target id: _refln.form_factor_table 282s Found explicit loop category alias: r for refln 282s Target id: _exptl_crystal.density_diffrn 282s Target id: _refine_ls.f_calc_precision 282s Target id: _atom_type_scat.dispersion 282s Found explicit loop category alias: s for atom_type_scat 282s Target id: _refine_diff.density_rms 282s Target id: _refln.a_calc 282s Target id: _refln.f_meas 282s Target id: _model_site.adp_matrix_beta 282s Found explicit loop category alias: m for model_site 282s Set sub_subject to atom_site 282s Set sub_subject to space_group_symop 282s Target id: _refln.f_meas_su 282s Target id: _space_group_symop.seitz_matrix 282s Target id: _refine_ls.r_factor_all 282s Target id: _atom_type_scat.cromer_mann_coeffs 282s Found explicit loop category alias: t for atom_type_scat 282s Target id: _geom_contact.distance 282s Found explicit loop category alias: c for geom_contact 282s Found category used as item tag: subscribing 282s Set sub_subject to atom_site 282s Target id: _atom_sites_cartn_transform.mat_11 282s Target id: atom_type 282s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 282s typelist = list() 282s __pyallitems = {'_atom_site.Cartn_y_su', '_atom_site.disorder_assembly', '_atom_site_aniso.B_23_su', '_atom_site.fract_y', '_atom_site_aniso.B_22', '_atom_site.calc_flag', '_atom_site.label_component_6', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_12', '_atom_site.Cartn_x_su', '_atom_site.refinement_flags_occupancy', '_atom_site.Cartn_z', '_atom_site.Cartn_x', '_atom_site.Cartn_y', '_atom_site_aniso.U_13_su', '_atom_site.U_iso_or_equiv', '_atom_site.type_symbol', '_atom_site.calc_attached_atom', '_atom_site.label', '_atom_site.Wyckoff_symbol', '_atom_site.constraints', '_atom_site.chemical_conn_number', '_atom_site.occupancy_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_23', '_atom_site_aniso.U_23_su', '_atom_site_aniso.matrix_B', '_atom_site.fract_x', '_atom_site_aniso.ratio', '_atom_site.fract_xyz', '_atom_site.tensor_beta', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.B_12_su', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22', '_atom_site.description', '_atom_site.fract_y_su', '_atom_site.fract_z_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_11_su', '_atom_site.label_component_2', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_11_su', '_atom_site.restraints', '_atom_site_aniso.U_11', '_atom_site_aniso.U_12_su', '_atom_site.adp_type', '_atom_site_aniso.B_22_su', '_atom_site.occupancy', '_atom_site_aniso.B_13', '_atom_site.label_component_1', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_12', '_atom_site.label_component_4', '_atom_site.disorder_group', '_atom_site.refinement_flags', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_23', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.B_33_su', '_atom_site.fract_x_su', '_atom_site.site_symmetry_order', '_atom_site.B_iso_or_equiv', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_11', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_13', '_atom_site.label_component_3', '_atom_site_aniso.B_33', '_atom_site.fract_z', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_0', '_atom_site_aniso.U_22_su', '_atom_site.label_component_5', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Cartn_z_su', '_atom_site.attached_hydrogens'} 282s print('names in cat = %s' % repr(__pyallitems)) 282s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 282s print('names in cat -> %s' % repr(__pycitems)) 282s if len(__pycitems)==0: 282s __pydummy = ciffile['_atom_site.label'] 282s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 282s print('After category creation, names in cat ->' + repr(__pycitems)) 282s 282s __loop_range1 = range(len(ciffile[__pycitems[0]])) 282s for __pi1 in __loop_range1: 282s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 282s if type not in typelist: 282s typelist = drel_runtime.aug_append(typelist,type) 282s 282s 282s 282s for type in copy(typelist): 282s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 282s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 282s 282s 282s 282s Target id: _cell.volume 282s Found explicit loop category alias: c for cell 282s Target id: model_site 282s Found category used as item tag: subscribing 282s Set sub_subject to atom_type 282s Found category used as item tag: subscribing 282s Set sub_subject to atom_type 282s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 282s atomlist = list() 282s __pyallitems = {'_atom_site.Cartn_y_su', '_atom_site.disorder_assembly', '_atom_site_aniso.B_23_su', '_atom_site.fract_y', '_atom_site_aniso.B_22', '_atom_site.calc_flag', '_atom_site.label_component_6', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_12', '_atom_site.Cartn_x_su', '_atom_site.refinement_flags_occupancy', '_atom_site.Cartn_z', '_atom_site.Cartn_x', '_atom_site.Cartn_y', '_atom_site_aniso.U_13_su', '_atom_site.U_iso_or_equiv', '_atom_site.type_symbol', '_atom_site.calc_attached_atom', '_atom_site.label', '_atom_site.Wyckoff_symbol', '_atom_site.constraints', '_atom_site.chemical_conn_number', '_atom_site.occupancy_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_23', '_atom_site_aniso.U_23_su', '_atom_site_aniso.matrix_B', '_atom_site.fract_x', '_atom_site_aniso.ratio', '_atom_site.fract_xyz', '_atom_site.tensor_beta', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.B_12_su', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22', '_atom_site.description', '_atom_site.fract_y_su', '_atom_site.fract_z_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_11_su', '_atom_site.label_component_2', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_11_su', '_atom_site.restraints', '_atom_site_aniso.U_11', '_atom_site_aniso.U_12_su', '_atom_site.adp_type', '_atom_site_aniso.B_22_su', '_atom_site.occupancy', '_atom_site_aniso.B_13', '_atom_site.label_component_1', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_12', '_atom_site.label_component_4', '_atom_site.disorder_group', '_atom_site.refinement_flags', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_23', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.B_33_su', '_atom_site.fract_x_su', '_atom_site.site_symmetry_order', '_atom_site.B_iso_or_equiv', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_11', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_13', '_atom_site.label_component_3', '_atom_site_aniso.B_33', '_atom_site.fract_z', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_0', '_atom_site_aniso.U_22_su', '_atom_site.label_component_5', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Cartn_z_su', '_atom_site.attached_hydrogens'} 282s print('names in cat = %s' % repr(__pyallitems)) 282s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 282s print('names in cat -> %s' % repr(__pycitems)) 282s if len(__pycitems)==0: 282s __pydummy = ciffile['_atom_site.label'] 282s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 282s print('After category creation, names in cat ->' + repr(__pycitems)) 282s 282s __loop_range1 = range(len(ciffile[__pycitems[0]])) 282s for __pi1 in __loop_range1: 282s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 282s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 282s 282s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 282s 282s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 282s 282s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 282s 282s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 282s 282s 282s molelist = list() 282s dmin = ciffile['_geom.bond_distance_min'] 282s m = 0 282s n = 0 282s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 282s if m1!=0: 282s continue 282s 282s m = drel_runtime.aug_add(m,1) 282s 282s n = drel_runtime.aug_add(n,1) 282s 282s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 282s 282s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 282s 282s while True: 282s connect = "no" 282s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 282s if m2!=m: 282s continue 282s 282s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 282s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 282s __pyallitems = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 282s print('names in cat = %s' % repr(__pyallitems)) 282s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 282s print('names in cat -> %s' % repr(__pycitems)) 282s if len(__pycitems)==0: 282s __pydummy = ciffile['_space_group_symop.id'] 282s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 282s print('After category creation, names in cat ->' + repr(__pycitems)) 282s 282s __loop_range2 = range(len(ciffile[__pycitems[0]])) 282s for ns in __loop_range2: 282s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 282s bxyz,tran = Closest( axyz,a2,ciffile) 282s 282s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 282s 282s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 282s 282s if d>dmin and d %s' % repr(__pycitems)) 282s if len(__pycitems)==0: 282s __pydummy = ciffile['_model_site.label'] 282s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 282s print('After category creation, names in cat ->' + repr(__pycitems)) 282s 282s __loop_range1 = range(len(ciffile[__pycitems[0]])) 282s for __pi1 in __loop_range1: 282s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 282s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 282s 282s __pyallitems = {'_model_site.index', '_model_site.type_symbol', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.radius_contact', '_model_site.adp_matrix_beta'} 282s print('names in cat = %s' % repr(__pyallitems)) 282s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 282s print('names in cat -> %s' % repr(__pycitems)) 282s if len(__pycitems)==0: 282s __pydummy = ciffile['_model_site.label'] 282s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 282s print('After category creation, names in cat ->' + repr(__pycitems)) 282s 282s __loop_range2 = range(len(ciffile[__pycitems[0]])) 282s for __pi2 in __loop_range2: 282s if ciffile["_model_site.symop"][__pi2]!='1_555': 282s continue 282s 282s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 282s 282s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 282s 282s label = ciffile["_model_site.label"][__pi2] 282s 282s __pyallitems = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 282s print('names in cat = %s' % repr(__pyallitems)) 282s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 282s print('names in cat -> %s' % repr(__pycitems)) 282s if len(__pycitems)==0: 282s __pydummy = ciffile['_space_group_symop.id'] 282s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 282s print('After category creation, names in cat ->' + repr(__pycitems)) 282s 282s __loop_range3 = range(len(ciffile[__pycitems[0]])) 282s for ns in __loop_range3: 282s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) 282s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 282s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 282s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 282s tran = list( StarList([i,j,k])) 282s bxyz = drel_runtime.drel_add(axyz,tran) 282s 282s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 282s 282s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 282s 282s if dradc: 282s continue 282s 282s 282s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 282s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 282s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 282s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 282s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 282s 282s 282s 282s 282s 282s 282s 282s 282s 282s 282s 282s 282s Target id: _exptl_crystal.f_000 282s Target id: _geom_hbond.angle_dha 282s Found explicit loop category alias: a for geom_hbond 282s Found category used as item tag: subscribing 282s Set sub_subject to atom_site 282s Target id: _atom_sites_cartn_transform.mat_23 282s Target id: _atom_type.key 282s Target id: _refln.a_meas 282s Target id: _refln.f_calc 282s Target id: _cell.reciprocal_angle_alpha 282s Found explicit loop category alias: c for cell 282s Target id: _refine_diff.density_min 282s Target id: _refln.f_squared_meas 282s Target id: _cell.reciprocal_vector_c 282s Found explicit loop category alias: c for cell 282s Target id: _cell.vector_b 282s Target id: _cell.reciprocal_orthogonal_matrix 282s Target id: _atom_type_scat.dispersion_imag 282s Found explicit loop category alias: q for atom_type_scat 282s Target id: _refln.b_meas 282s Target id: _atom_site.type_symbol 282s Target id: _refln.f_squared_calc 282s Target id: _atom_site.fract_xyz 282s Found explicit loop category alias: a for atom_site 282s Target id: _cell.reciprocal_length_c 282s Target id: _atom_site.tensor_beta 282s Found explicit loop category alias: a for atom_site 282s Target id: _model_site.radius_contact 282s Found explicit loop category alias: m for model_site 282s Found category used as item tag: subscribing 282s Set sub_subject to atom_type 282s Target id: _space_group.crystal_system 282s Target id: _space_group_symop.t 282s Target id: _cell.orthogonal_matrix 282s Found explicit loop category alias: c for cell 282s Target id: _reflns.limit_min 282s Found explicit loop category alias: t for reflns 282s Target id: _cell.reciprocal_metric_tensor 282s Found explicit loop category alias: c for cell 282s Target id: _exptl_crystal_face.hkl 282s Found explicit loop category alias: f for exptl_crystal_face 282s Target id: _atom_sites_fract_transform.matrix 282s Found explicit loop category alias: a for atom_sites_fract_transform 282s Target id: _atom_sites_fract_transform.vector 282s Found explicit loop category alias: t for atom_sites_fract_transform 282s Target id: _cell.reciprocal_angle_beta 282s Found explicit loop category alias: c for cell 282s Target id: _refln.d_spacing 282s Target id: _space_group_symop.id 282s Target id: _refln.intensity_calc 282s Target id: _atom_sites_cartn_transform.mat_12 282s Target id: _refln.phase_calc 282s Target id: geom_angle 282s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 282s dmin = ciffile['_geom.bond_distance_min'] 282s __pyallitems = {'_model_site.index', '_model_site.type_symbol', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.radius_contact', '_model_site.adp_matrix_beta'} 282s print('names in cat = %s' % repr(__pyallitems)) 282s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 282s print('names in cat -> %s' % repr(__pycitems)) 282s if len(__pycitems)==0: 282s __pydummy = ciffile['_model_site.label'] 282s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 282s print('After category creation, names in cat ->' + repr(__pycitems)) 282s 282s __loop_range1 = range(len(ciffile[__pycitems[0]])) 282s for i in __loop_range1: 282s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 282s __pyallitems = {'_model_site.index', '_model_site.type_symbol', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.radius_contact', '_model_site.adp_matrix_beta'} 282s print('names in cat = %s' % repr(__pyallitems)) 282s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 282s print('names in cat -> %s' % repr(__pycitems)) 282s if len(__pycitems)==0: 282s __pydummy = ciffile['_model_site.label'] 282s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 282s print('After category creation, names in cat ->' + repr(__pycitems)) 282s 282s __loop_range2 = range(len(ciffile[__pycitems[0]])) 282s for j in __loop_range2: 282s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 282s continue 282s 282s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 282s 282s d1 = numpy.linalg.norm( v1) 282s 282s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 282s continue 282s 282s 282s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 282s 282s __pyallitems = {'_model_site.index', '_model_site.type_symbol', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.radius_contact', '_model_site.adp_matrix_beta'} 282s print('names in cat = %s' % repr(__pyallitems)) 282s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 282s print('names in cat -> %s' % repr(__pycitems)) 282s if len(__pycitems)==0: 282s __pydummy = ciffile['_model_site.label'] 282s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 282s print('After category creation, names in cat ->' + repr(__pycitems)) 282s 282s __loop_range3 = range(len(ciffile[__pycitems[0]])) 282s __loop_range3 = [a for a in __loop_range3 if a > j] 282s for k in __loop_range3: 282s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 282s continue 282s 282s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 282s 282s d2 = numpy.linalg.norm( v2) 282s 282s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 282s continue 282s 282s 282s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 282s 282s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 282s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 282s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 282s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 282s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 282s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 282s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 282s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 282s 282s 282s 282s 282s 282s 282s 282s 282s Target id: _diffrn_reflns_transf_matrix.tij 282s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 282s Target id: _atom_site_aniso.matrix_b 282s Found explicit loop category alias: a for atom_site_aniso 282s Target id: _atom_type_scat.hi_ang_fox_coeffs 282s Found explicit loop category alias: t for atom_type_scat 282s Target id: _atom_type.number_in_cell 282s Found explicit loop category alias: t for atom_type 282s Target id: _geom_hbond.distance_ha 282s Found explicit loop category alias: g for geom_hbond 282s Found category used as item tag: subscribing 282s Set sub_subject to atom_site 282s Found category used as item tag: subscribing 282s Set sub_subject to atom_site 282s Target id: geom_bond 282s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 282s dmin = ciffile['_geom.bond_distance_min'] 282s __pyallitems = {'_model_site.index', '_model_site.type_symbol', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.radius_contact', '_model_site.adp_matrix_beta'} 282s print('names in cat = %s' % repr(__pyallitems)) 282s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 282s print('names in cat -> %s' % repr(__pycitems)) 282s if len(__pycitems)==0: 282s __pydummy = ciffile['_model_site.label'] 282s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 282s print('After category creation, names in cat ->' + repr(__pycitems)) 282s 282s __loop_range1 = range(len(ciffile[__pycitems[0]])) 282s for i in __loop_range1: 282s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 282s __pyallitems = {'_model_site.index', '_model_site.type_symbol', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.radius_contact', '_model_site.adp_matrix_beta'} 282s print('names in cat = %s' % repr(__pyallitems)) 282s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 282s print('names in cat -> %s' % repr(__pycitems)) 282s if len(__pycitems)==0: 282s __pydummy = ciffile['_model_site.label'] 282s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 282s print('After category creation, names in cat ->' + repr(__pycitems)) 282s 282s __loop_range2 = range(len(ciffile[__pycitems[0]])) 282s for j in __loop_range2: 282s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 282s continue 282s 282s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 282s 282s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 282s continue 282s 282s 282s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 282s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 282s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 282s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 282s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 282s 282s 282s 282s 282s 283s 283s Target id: _model_site.cartn_xyz 283s Found explicit loop category alias: m for model_site 283s Target id: _exptl_crystal.colour 283s Target id: _space_group_symop.rt 283s Target id: _cell.reciprocal_angle_gamma 283s Found explicit loop category alias: c for cell 283s Target id: _atom_sites_cartn_transform.mat_22 283s Target id: _atom_sites_cartn_transform.mat_21 283s Target id: _space_group.multiplicity 283s Target id: _cell.reciprocal_vector_a 283s Found explicit loop category alias: c for cell 283s Target id: geom_torsion 283s Syntax error at position 1410, line 154308 token =, value = 283s Surrounding text: .atom_site_label_1 = m1.label 283s .atom_site_label_2 *= m2.label 283s .atom_site_label_3 = m3.label 283s 283s Syntax error in method for geom_torsion; leaving as is 283s ("", 'SyntaxError()') 283s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 283s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 283s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 283s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 283s ~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 283s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 283s tok = call_errorfunc(self.errorfunc, errtoken, self) 283s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 283s r = errorfunc(token) 283s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 283s raise SyntaxError 283s None 283s Target id: _atom_sites_cartn_transform.mat_32 283s Target id: _diffrn_standard_refln.hkl 283s Found explicit loop category alias: d for diffrn_standard_refln 283s Target id: _refln.b_calc 283s Target id: _cell_measurement_refln.hkl 283s Found explicit loop category alias: c for cell_measurement_refln 283s Target id: _atom_type.radius_contact 283s Target id: _cell.reciprocal_length_a 283s Target id: _model_site.adp_eigen_system 283s Target id: _atom_type_scat.dispersion_real 283s Found explicit loop category alias: q for atom_type_scat 283s Target id: _model_site.radius_bond 283s Found explicit loop category alias: m for model_site 283s Found category used as item tag: subscribing 283s Set sub_subject to atom_type 283s Target id: _model_site.fract_xyz 283s Found explicit loop category alias: m for model_site 283s Found category used as item tag: subscribing 283s Set sub_subject to atom_site 283s Target id: _diffrn_orient_refln.hkl 283s Found explicit loop category alias: a for diffrn_orient_refln 283s Target id: _geom_bond.distance 283s Found explicit loop category alias: b for geom_bond 283s Found category used as item tag: subscribing 283s Set sub_subject to atom_site 283s Target id: _atom_sites_cartn_transform.mat_13 283s Target id: _refine_diff.density_max 283s Target id: _reflns.limit_max 283s Found explicit loop category alias: t for reflns 283s Target id: _cell.convert_uij_to_betaij 283s Found explicit loop category alias: c for cell 283s Target id: _refln.f_squared_meas_su 283s Target id: _atom_site_aniso.type_symbol 283s Target id: _geom_angle.value 283s Found explicit loop category alias: a for geom_angle 283s Found category used as item tag: subscribing 283s Set sub_subject to atom_site 283s Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] 283s Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] 283s Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 283s Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] 283s Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] 283s Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"] 283s Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] 283s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 283s def SymKey (s,ciffile): 283s if s=='.': 283s n = 1 283s 283s else: 283s n = int( s[0]) 283s 283s SymKey = n 283s 283s 283s return SymKey 283s 283s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 283s def Closest (v,w,ciffile): 283s d = numpy.subtract(v,w) 283s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 283s 283s Closest = list( [drel_runtime.drel_add(v,t),t]) 283s 283s 283s return Closest 283s 283s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 283s def AtomType (s,ciffile): 283s m = len( s) 283s n = 1 283s 283s if m>1 and s[1] not in '0123456789': 283s n = 2 283s 283s 283s if m>2 and s[2] in '+-': 283s n = 3 283s 283s 283s if m>3 and s[3] in '+-': 283s n = 4 283s 283s 283s AtomType = s[0:n] 283s 283s 283s return AtomType 283s 283s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 283s def SeitzFromJones (j,ciffile): 283s joneschrs = "123456xyz/,+- " 283s s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') 283s 283s axis = 0 283s 283s sign = 1 283s 283s inum = 0 283s 283s for i in range(0,numpy.subtract(len( j),1)+1,1): 283s c = j[i] 283s if c not in joneschrs: 283s print( 'illegal char in symmetry xyz') 283s 283s 283s if c==' ': 283s continue 283s 283s 283s if c==',': 283s axis = drel_runtime.aug_add(axis,1) 283s inum = 0 283s 283s sign = 1 283s 283s 283s elif c=='+': 283s sign = drel_runtime.drel_dot(+1,1) 283s 283s elif c=='-': 283s sign = drel_runtime.drel_dot(-1,1) 283s 283s elif c=='x': 283s s[axis,0] = sign 283s 283s elif c=='y': 283s s[axis,1] = sign 283s 283s elif c=='z': 283s s[axis,2] = sign 283s 283s else: 283s if inum==0: 283s m = int( c) 283s 283s if inum==1 and c!='/': 283s print( 'illegal num in symmetry xyz') 283s 283s 283s if inum==2: 283s n = int( c) 283s if n==5: 283s print( 'illegal translation in symmetry xyz') 283s 283s 283s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 283s 283s sign = 1 283s 283s 283s 283s inum = drel_runtime.aug_add(inum,1) 283s 283s 283s 283s 283s 283s SeitzFromJones = s 283s 283s 283s return SeitzFromJones 283s . 283s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 283s def Symop (n,t,ciffile): 283s d = drel_runtime.drel_add(t,5) 283s Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) 283s 283s 283s return Symop 283s 283s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 283s def SymLat (s,ciffile): 283s if s[0]==' ': 283s v = StarList([5,5,5]) 283s 283s else: 283s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 283s 283s SymLat = numpy.subtract(v,5) 283s 283s 283s return SymLat 283s 283s Set sub_subject to space_group_symop 283s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 283s def SymEquiv (c,x,ciffile): 283s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 283s SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) 283s 283s 283s return SymEquiv 283s 283s _chemical_formula.sum: is_value False provide_value False value 'C7 H6 O3' 283s _chemical_formula.weight: is_value False provide_value False value '132.07' 283s _cell.length_a: is_value False provide_value False value '11.520(12)' 283s _cell.length_b: is_value False provide_value False value '11.210(11)' 283s _cell.length_c: is_value False provide_value False value '4.920(5)' 283s _cell.angle_alpha: is_value False provide_value False value '90.00000' 283s _cell.angle_beta: is_value False provide_value False value '90.8331(5)' 283s _cell.angle_gamma: is_value False provide_value False value '90.00000' 283s _cell.volume: is_value False provide_value False value '635.3' 283s _cell.formula_units_z: is_value False provide_value False value '4' 283s _exptl_crystal.density_diffrn: is_value False provide_value False value '1.444' 283s _exptl_crystal.density_meas: is_value False provide_value False value '1.234' 283s _diffrn_radiation.type: is_value False provide_value False value 'Cu K\\a' 283s _diffrn_radiation_wavelength.id: is_value False provide_value False value ['lambda1'] 283s _diffrn_radiation_wavelength.value: is_value False provide_value False value ['1.5418'] 283s _atom_type.symbol: is_value False provide_value False value ['O', 'C', 'H'] 283s _atom_type.oxidation_number: is_value False provide_value False value ['0', '0', '0'] 283s _atom_type.atomic_mass: is_value False provide_value False value ['15.999', '12.011', '1.008'] 283s _atom_type.number_in_cell: is_value False provide_value False value ['12', '28', '24'] 283s _atom_type_scat.symbol: is_value False provide_value False value ['O', 'C', 'H'] 283s _atom_type_scat.dispersion_real: is_value False provide_value False value ['.047', '.017', '0'] 283s _atom_type_scat.dispersion_imag: is_value False provide_value False value ['.032', '.009', '0'] 283s _atom_type_scat.source: is_value False provide_value False value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 283s _atom_site.label: is_value False provide_value False value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 283s _atom_site.fract_x: is_value False provide_value False value ['.5505(5)', '.4009(5)', '.2501(5)', '.4170(7)', '.3145(7)', '.2789(8)', '.3417(9)', '.4445(9)', '.4797(8)', '.4549(7)'] 283s _atom_site.fract_y: is_value False provide_value False value ['.6374(5)', '.5162(5)', '.5707(5)', '.6930(8)', '.6704(8)', '.7488(8)', '.8529(8)', '.8778(9)', '.7975(8)', '.6092(7)'] 283s _atom_site.fract_z: is_value False provide_value False value ['.1605(11)', '.2290(11)', '.6014(13)', '.4954(15)', '.6425(16)', '.8378(17)', '.8859(18)', '.7425(18)', '.5487(17)', '.2873(16)'] 283s _atom_site.u_iso_or_equiv: is_value False provide_value False value ['.035(3)', '.033(3)', '.043(4)', '.029(4)', '.031(5)', '.040(5)', '.045(6)', '.045(6)', '.038(5)', '.029(4)'] 283s _atom_site.adp_type: is_value False provide_value False value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'] 283s _atom_site.occupancy: is_value False provide_value False value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 283s _atom_site_aniso.label: is_value False provide_value False value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 283s _atom_site_aniso.u_11: is_value False provide_value False value ['.029(3)', '.029(3)', '.033(3)', '.028(4)', '.027(4)', '.044(5)', '.057(6)', '.057(6)', '.044(5)', '.029(4)'] 283s _atom_site_aniso.u_22: is_value False provide_value False value ['.033(3)', '.031(3)', '.033(4)', '.036(5)', '.032(5)', '.041(5)', '.034(6)', '.042(5)', '.026(5)', '.028(4)'] 283s _atom_site_aniso.u_33: is_value False provide_value False value ['.043(3)', '.040(3)', '.064(4)', '.023(4)', '.035(5)', '.035(5)', '.045(6)', '.035(5)', '.044(6)', '.031(5)'] 283s _atom_site_aniso.u_12: is_value False provide_value False value ['-.008(3)', '-.008(3)', '-.003(3)', '.000(4)', '.003(4)', '.011(5)', '.014(5)', '.011(5)', '.003(4)', '.005(4)'] 283s _atom_site_aniso.u_13: is_value False provide_value False value ['.017(2)', '.015(2)', '.018(3)', '.005(3)', '.003(3)', '.003(4)', '-.006(4)', '-.002(4)', '-.002(4)', '.006(3)'] 283s _atom_site_aniso.u_23: is_value False provide_value False value ['-.007(2)', '-.010(2)', '-.007(3)', '-.004(3)', '-.007(3)', '-.010(4)', '-.010(4)', '-.010(4)', '-.005(4)', '-.002(3)'] 283s _model_site.adp_eigen_system: is_value False provide_value False value ['?', '?'] 283s _refln.index_h: is_value False provide_value False value ['0', '0', '1'] 283s _refln.index_k: is_value False provide_value False value ['0', '1', '1'] 283s _refln.index_l: is_value False provide_value False value ['3', '1', '1'] 283s _refln.f_meas: is_value False provide_value False value ['26.557', '33.109', '9.008'] 283s 283s _chemical_formula.sum 'C7 H6 O3' 283s _chemical_formula.weight 132.07 283s _symmetry.cell_setting monoclinic 283s _symmetry.space_group_name_H_M P_1_21/a_1 283s _symmetry_space_group_name_Hall -p_2yab 283s loop_ 283s _symmetry_equiv.pos_as_xyz 283s '+x,+y,+z' 283s '1/2-x,1/2+y,-z' 283s '-x,-y,-z' 283s '1/2+x,1/2-y,+z' 283s _cell.length_a 11.520(12) 283s _cell.length_b 11.210(11) 283s _cell.length_c 4.920(5) 283s _cell.angle_alpha 90.00000 283s _cell.angle_beta 90.8331(5) 283s _cell.angle_gamma 90.00000 283s _cell.volume 635.3 283s _cell.formula_units_Z 4 283s _exptl_crystal.density_diffrn 1.444 283s _exptl_crystal.density_meas 1.234 283s _diffrn_radiation.type 'Cu K\a' 283s loop_ 283s _diffrn_radiation_wavelength.id 283s _diffrn_radiation_wavelength.value 283s lambda1 1.5418 283s loop_ 283s _atom_type.symbol 283s _atom_type.oxidation_number 283s _atom_type.atomic_mass 283s _atom_type.number_in_cell 283s O 0 15.999 12 283s C 0 12.011 28 283s H 0 1.008 24 283s loop_ 283s _atom_type_scat.symbol 283s _atom_type_scat.dispersion_real 283s _atom_type_scat.dispersion_imag 283s _atom_type_scat.source 283s O .047 .032 'Int Tables Vol IV Tables 2.2B and 2.3.1' 283s C .017 .009 'Int Tables Vol IV Tables 2.2B and 2.3.1' 283s H 0 0 'Int Tables Vol IV Tables 2.2B and 2.3.1' 283s loop_ 283s _atom_site.label 283s _atom_site.fract_x 283s _atom_site.fract_y 283s _atom_site.fract_z 283s _atom_site.U_iso_or_equiv 283s _atom_site.adp_type 283s _atom_site.occupancy 283s o1 .5505(5) .6374(5) .1605(11) .035(3) Uani 1.00000 283s o2 .4009(5) .5162(5) .2290(11) .033(3) Uiso 1.00000 283s o3 .2501(5) .5707(5) .6014(13) .043(4) Uani 1.00000 283s c1 .4170(7) .6930(8) .4954(15) .029(4) Uani 1.00000 283s c2 .3145(7) .6704(8) .6425(16) .031(5) Uani 1.00000 283s c3 .2789(8) .7488(8) .8378(17) .040(5) Uani 1.00000 283s c4 .3417(9) .8529(8) .8859(18) .045(6) Uani 1.00000 283s c5 .4445(9) .8778(9) .7425(18) .045(6) Uani 1.00000 283s c6 .4797(8) .7975(8) .5487(17) .038(5) Uani 1.00000 283s c7 .4549(7) .6092(7) .2873(16) .029(4) Uani 1.00000 283s loop_ 283s _atom_site_aniso.label 283s _atom_site_aniso.U_11 283s _atom_site_aniso.U_22 283s _atom_site_aniso.U_33 283s _atom_site_aniso.U_12 283s _atom_site_aniso.U_13 283s _atom_site_aniso.U_23 283s o1 .029(3) .033(3) .043(3) -.008(3) .017(2) -.007(2) 283s o2 .029(3) .031(3) .040(3) -.008(3) .015(2) -.010(2) 283s o3 .033(3) .033(4) .064(4) -.003(3) .018(3) -.007(3) 283s c1 .028(4) .036(5) .023(4) .000(4) .005(3) -.004(3) 283s c2 .027(4) .032(5) .035(5) .003(4) .003(3) -.007(3) 283s c3 .044(5) .041(5) .035(5) .011(5) .003(4) -.010(4) 283s c4 .057(6) .034(6) .045(6) .014(5) -.006(4) -.010(4) 283s c5 .057(6) .042(5) .035(5) .011(5) -.002(4) -.010(4) 283s c6 .044(5) .026(5) .044(6) .003(4) -.002(4) -.005(4) 283s c7 .029(4) .028(4) .031(5) .005(4) .006(3) -.002(3) 283s loop_ 283s _model_site.id 283s _model_site.adp_eigen_system 283s [o1 1_555] ? 283s [o2 1_555] ? 283s loop_ 283s _refln.index_h 283s _refln.index_k 283s _refln.index_l 283s _refln.F_meas 283s _refln.F_calc_xtal 283s 0 0 3 26.557 23.993 283s 0 1 1 33.109 32.058 284s 1 1 1 9.008 6.604 284s CIF_CORE3.0.06 is a DDLm dictionary 284s Import mode All applied to following frames 284s ['_diffrn_refln.counts_bg_1', '_atom_site_aniso.u_33', '_geom_hbond.atom_site_label_d', '_diffrn_orient_matrix.ub_22', '_atom_site.label_component_6', '_diffrn_standard_refln.index_k', '_atom_site_aniso.b_13', '_atom_type.element_symbol', '_geom_contact.atom_site_label_2', '_diffrn_orient_refln.angle_omega', '_reflns.limit_h_min', '_reflns.limit_l_min', '_exptl_crystal_face.diffr_kappa', '_atom_type_scat.hi_ang_fox_c2', '_diffrn_orient_matrix.ub_31', '_atom_site.cartn_x_su', '_geom_torsion.site_symmetry_4', '_atom_site_aniso.u_33_su', '_atom_type_scat.cromer_mann_b2', '_diffrn_orient_refln.angle_kappa', '_diffrn_refln.counts_total', '_atom_site_aniso.b_23_su', '_cell_measurement_refln.index_k', '_diffrn_reflns_transf_matrix.12', '_diffrn_orient_refln.angle_chi', '_atom_site.cartn_y_su', '_cell.length_a', '_diffrn_refln.index_k', '_atom_site_aniso.u_23_su', '_diffrn_orient_matrix.ub_32', '_diffrn_refln.angle_psi', '_atom_site.label_component_4', '_cell_measurement_refln.index_h', '_atom_site_aniso.b_22', '_cell.angle_gamma_su', '_cell_measurement_refln.index_l', '_geom_torsion.atom_site_label_2', '_exptl_crystal_face.diffr_chi', '_geom_angle.site_symmetry_3', '_diffrn_refln.index_h', '_exptl_crystal_face.diffr_psi', '_geom_angle.site_symmetry_1', '_atom_sites_cartn_transform.vec_2', '_cell.angle_beta', '_atom_sites_fract_transform.mat_22', '_atom_site_aniso.b_11_su', '_atom_sites_fract_transform.mat_13', '_reflns.limit_k_min', '_diffrn_reflns_transf_matrix.13', '_geom_bond.atom_site_label_1', '_diffrn_refln.counts_bg_2', '_diffrn_reflns.limit_l_min', '_atom_site_aniso.u_11', '_atom_sites_cartn_transform.mat_11', '_diffrn_orient_matrix.ub_13', '_diffrn_reflns.limit_l_max', '_atom_sites_fract_transform.mat_11', '_display_colour.blue', '_refln.index_l', '_diffrn_orient_refln.angle_psi', '_atom_sites_fract_transform.mat_23', '_atom_type.atomic_mass', '_atom_sites_fract_transform.mat_31', '_geom_angle.atom_site_label_3', '_atom_site_aniso.b_33', '_atom_site_aniso.b_11', '_diffrn_reflns_transf_matrix.11', '_geom_bond.site_symmetry_1', '_atom_site.fract_y_su', '_geom_torsion.atom_site_label_4', '_reflns.limit_l_max', '_atom_site.fract_z_su', '_diffrn_refln.counts_peak', '_space_group.name_h-m_ref', '_atom_site.label_component_2', '_cell.angle_beta_su', '_atom_site_aniso.u_23', '_geom_torsion.site_symmetry_2', '_diffrn_orient_refln.index_l', '_atom_sites_cartn_transform.mat_33', '_geom_torsion.atom_site_label_3', '_atom_site.label_component_1', '_atom_sites_cartn_transform.mat_31', '_geom_angle.atom_site_label_1', '_diffrn_orient_refln.index_k', '_atom_sites_fract_transform.mat_33', '_atom_site_aniso.u_11_su', '_atom_sites_cartn_transform.mat_23', '_cell.length_b_su', '_exptl_crystal_appearance.hue', '_atom_site.label_component_3', '_geom_bond.atom_site_label_2', '_atom_site.fract_z', '_cell.angle_alpha_su', '_diffrn_orient_matrix.ub_11', '_atom_sites_fract_transform.vec_3', '_display_colour.red', '_diffrn_reflns_transf_matrix.31', '_atom_site.fract_y', '_atom_site_aniso.b_13_su', '_geom_torsion.site_symmetry_3', '_diffrn_reflns.limit_h_min', '_diffrn_standard_refln.index_h', '_cell.angle_gamma', '_atom_site_aniso.u_13_su', '_atom_type_scat.hi_ang_fox_c1', '_diffrn_reflns_transf_matrix.22', '_atom_site.label', '_atom_type.electron_count', '_atom_type_scat.cromer_mann_c', '_diffrn_orient_refln.index_h', '_model_site.symop', '_atom_site_aniso.u_22', '_geom_angle.site_symmetry_2', '_atom_site.fract_x', '_atom_type.atomic_number', '_diffrn_orient_matrix.ub_23', '_atom_site.cartn_z', '_atom_sites_fract_transform.mat_12', '_diffrn_orient_matrix.ub_12', '_atom_type_scat.cromer_mann_b1', '_geom_hbond.site_symmetry_h', '_atom_type.display_colour', '_atom_site_aniso.b_12_su', '_diffrn_refln.angle_phi', '_diffrn_refln.angle_theta', '_reflns.limit_h_max', '_geom_torsion.atom_site_label_1', '_atom_type_scat.hi_ang_fox_c0', '_diffrn_source.target', '_geom_torsion.site_symmetry_1', '_geom_hbond.atom_site_label_h', '_diffrn_reflns_transf_matrix.23', '_atom_type_scat.dispersion_imag_mo', '_diffrn_orient_matrix.ub_33', '_atom_site_aniso.b_23', '_exptl_crystal_face.index_h', '_refln.index_k', '_diffrn_refln.counts_net', '_diffrn_orient_matrix.ub_21', '_atom_site.cartn_x', '_atom_sites_cartn_transform.vec_1', '_cell.angle_alpha', '_atom_type_scat.cromer_mann_b4', '_atom_site.fract_x_su', '_geom_hbond.site_symmetry_d', '_atom_sites_cartn_transform.mat_12', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.cromer_mann_a3', '_cell.length_c', '_reflns.limit_k_max', '_exptl_crystal_face.index_k', '_diffrn_reflns_transf_matrix.21', '_diffrn_refln.angle_kappa', '_atom_site_aniso.b_22_su', '_diffrn_orient_refln.angle_theta', '_cell.length_a_su', '_atom_site_aniso.u_12_su', '_atom_type_scat.cromer_mann_a2', '_geom_contact.site_symmetry_1', '_atom_sites_cartn_transform.vec_3', '_atom_type.radius_bond', '_atom_sites_cartn_transform.mat_22', '_atom_site.cartn_y', '_atom_sites_cartn_transform.mat_21', '_atom_type_scat.dispersion_real_cu', '_atom_sites_fract_transform.mat_32', '_geom_contact.atom_site_label_1', '_geom_hbond.site_symmetry_a', '_atom_site_aniso.b_33_su', '_diffrn_refln.angle_chi', '_atom_sites_cartn_transform.mat_32', '_atom_sites_fract_transform.vec_1', '_cell.length_b', '_atom_site.cartn_z_su', '_atom_type_scat.cromer_mann_b3', '_atom_site_aniso.u_13', '_diffrn_refln.index_l', '_diffrn_reflns_transf_matrix.32', '_atom_site_aniso.b_12', '_atom_sites_fract_transform.vec_2', '_atom_type_scat.hi_ang_fox_c3', '_diffrn_orient_refln.angle_phi', '_geom_contact.site_symmetry_2', '_atom_type_scat.cromer_mann_a1', '_diffrn_reflns.limit_k_min', '_display_colour.green', '_refln.index_h', '_atom_type_scat.dispersion_real_mo', '_diffrn_reflns.limit_h_max', '_geom_hbond.atom_site_label_a', '_diffrn_standard_refln.index_l', '_diffrn_refln.angle_omega', '_exptl_crystal_face.diffr_phi', '_atom_sites_cartn_transform.mat_13', '_exptl_crystal_face.index_l', '_model_site.display_colour', '_atom_site_aniso.u_22_su', '_cell.length_c_su', '_diffrn_reflns.limit_k_max', '_space_group.name_schoenflies', '_atom_type_scat.cromer_mann_a4', '_atom_site.label_component_0', '_atom_site.label_component_5', '_atom_site_aniso.u_12', '_geom_bond.site_symmetry_2', '_display_colour.hue', '_diffrn_reflns_transf_matrix.33', '_atom_sites_fract_transform.mat_21'] 284s TEMPL_ATTR1.4.08 is a DDLm dictionary 284s Import mode All applied to following frames 284s [] 284s Loopable cats:[] 284s Expansion list:{} 284s Expansion cat/obj values: {} 284s Keys for categories{} 284s Added file:///tmp/autopkgtest.Sdh1QQ/build.422/src/dictionaries/templ_attr.cif to cached dictionaries 284s COM_VAL1.4.05 is a DDLm dictionary 284s Import mode All applied to following frames 284s [] 284s Loopable cats:[] 284s Expansion list:{} 284s Expansion cat/obj values: {} 284s Keys for categories{} 284s Added file:///tmp/autopkgtest.Sdh1QQ/build.422/src/dictionaries/templ_enum.cif to cached dictionaries 284s Loopable cats:['diffrn_standard_refln', 'diffrn_radiation_wavelength', 'geom_hbond', 'diffrn_orient_refln', 'atom_site_aniso', 'space_group_wyckoff', 'publ_author', 'diffrn_attenuator', 'refine_ls_class', 'publ_manuscript_incl_extra', 'atom_type', 'model_site', 'audit_link', 'reflns_class', 'display_colour', 'valence_ref', 'journal_index', 'reflns_shell', 'publ_body', 'geom_contact', 'citation_author', 'valence_param', 'diffrn_refln', 'atom_type_scat', 'publ_contact_author', 'space_group_symop', 'diffrn_scale_group', 'geom_angle', 'cell_measurement_refln', 'geom_bond', 'chemical_conn_atom', 'reflns_scale', 'chemical_conn_bond', 'geom_torsion', 'exptl_crystal_face', 'citation', 'refln', 'citation_editor', 'audit_contact_author', 'audit_author', 'atom_site', 'diffrn_reflns_class', 'space_group_generator'] 284s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 284s Expansion cat/obj values: {('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12']} 284s Keys for categories{'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'publ_author': [['_publ_author.name']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'refine_ls_class': [['_refine_ls_class.code']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'model_site': [['_model_site.label', '_model_site.symop']], 'audit_link': [['_audit_link.block_code']], 'reflns_class': [['_reflns_class.code']], 'display_colour': [['_display_colour.hue']], 'valence_ref': [['_valence_ref.id']], 'journal_index': [['_journal_index.id']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'publ_body': [['_publ_body.label']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'valence_param': [['_valence_param.id']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'publ_contact_author': [['_publ_contact_author.name']], 'space_group_symop': [['_space_group_symop.id']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'reflns_scale': [['_reflns_scale.group_code']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'citation': [['_citation.id']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'audit_contact_author': [['_audit_contact_author.name']], 'audit_author': [['_audit_author.name']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'space_group_generator': [['_space_group_generator.key']]} 284s Doing full dictionary initialisation 284s Target id: _diffrn_orient_matrix.ubij 284s Found explicit loop category alias: o for diffrn_orient_matrix 284s Target id: _space_group_symop.r 284s Target id: _refln.sin_theta_over_lambda 284s Found explicit loop category alias: r for refln 284s Target id: _cell.atomic_mass 284s Target id: _cell.metric_tensor 284s Found explicit loop category alias: c for cell 284s Target id: _geom_hbond.distance_da 284s Found explicit loop category alias: g for geom_hbond 284s Found category used as item tag: subscribing 284s Set sub_subject to atom_site 284s Found category used as item tag: subscribing 284s Set sub_subject to atom_site 284s Target id: _display_colour.rgb 284s Found explicit loop category alias: c for display_colour 284s Target id: _atom_site.cartn_xyz 284s Found explicit loop category alias: a for atom_site 284s Target id: _atom_site_aniso.matrix_u 284s Found explicit loop category alias: a for atom_site_aniso 284s Target id: _refln.form_factor_table 284s Found explicit loop category alias: r for refln 284s Target id: _exptl_crystal.density_diffrn 284s Target id: _refine_ls.f_calc_precision 284s Target id: _atom_type_scat.dispersion 284s Found explicit loop category alias: s for atom_type_scat 284s Target id: _refine_diff.density_rms 284s Target id: _refln.a_calc 284s Target id: _refln.f_meas 284s Target id: _model_site.adp_matrix_beta 284s Found explicit loop category alias: m for model_site 284s Set sub_subject to atom_site 284s Set sub_subject to space_group_symop 284s Target id: _refln.f_meas_su 284s Target id: _space_group_symop.seitz_matrix 284s Target id: _refine_ls.r_factor_all 284s Target id: _atom_type_scat.cromer_mann_coeffs 284s Found explicit loop category alias: t for atom_type_scat 284s Target id: _geom_contact.distance 284s Found explicit loop category alias: c for geom_contact 284s Found category used as item tag: subscribing 284s Set sub_subject to atom_site 284s Target id: _atom_sites_cartn_transform.mat_11 284s Target id: atom_type 284s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 284s typelist = list() 284s __pyallitems = {'_atom_site.Cartn_y_su', '_atom_site.disorder_assembly', '_atom_site_aniso.B_23_su', '_atom_site.fract_y', '_atom_site_aniso.B_22', '_atom_site.calc_flag', '_atom_site.label_component_6', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_12', '_atom_site.Cartn_x_su', '_atom_site.refinement_flags_occupancy', '_atom_site.Cartn_z', '_atom_site.Cartn_x', '_atom_site.Cartn_y', '_atom_site_aniso.U_13_su', '_atom_site.U_iso_or_equiv', '_atom_site.type_symbol', '_atom_site.calc_attached_atom', '_atom_site.label', '_atom_site.Wyckoff_symbol', '_atom_site.constraints', '_atom_site.chemical_conn_number', '_atom_site.occupancy_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_23', '_atom_site_aniso.U_23_su', '_atom_site_aniso.matrix_B', '_atom_site.fract_x', '_atom_site_aniso.ratio', '_atom_site.fract_xyz', '_atom_site.tensor_beta', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.B_12_su', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22', '_atom_site.description', '_atom_site.fract_y_su', '_atom_site.fract_z_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_11_su', '_atom_site.label_component_2', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_11_su', '_atom_site.restraints', '_atom_site_aniso.U_11', '_atom_site_aniso.U_12_su', '_atom_site.adp_type', '_atom_site_aniso.B_22_su', '_atom_site.occupancy', '_atom_site_aniso.B_13', '_atom_site.label_component_1', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_12', '_atom_site.label_component_4', '_atom_site.disorder_group', '_atom_site.refinement_flags', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_23', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.B_33_su', '_atom_site.fract_x_su', '_atom_site.site_symmetry_order', '_atom_site.B_iso_or_equiv', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_11', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_13', '_atom_site.label_component_3', '_atom_site_aniso.B_33', '_atom_site.fract_z', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_0', '_atom_site_aniso.U_22_su', '_atom_site.label_component_5', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Cartn_z_su', '_atom_site.attached_hydrogens'} 284s print('names in cat = %s' % repr(__pyallitems)) 284s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 284s print('names in cat -> %s' % repr(__pycitems)) 284s if len(__pycitems)==0: 284s __pydummy = ciffile['_atom_site.label'] 284s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 284s print('After category creation, names in cat ->' + repr(__pycitems)) 284s 284s __loop_range1 = range(len(ciffile[__pycitems[0]])) 284s for __pi1 in __loop_range1: 284s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 284s if type not in typelist: 284s typelist = drel_runtime.aug_append(typelist,type) 284s 284s 284s 284s for type in copy(typelist): 284s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 284s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 284s 284s 284s 284s Target id: _cell.volume 284s Found explicit loop category alias: c for cell 284s Target id: model_site 284s Found category used as item tag: subscribing 284s Set sub_subject to atom_type 284s Found category used as item tag: subscribing 284s Set sub_subject to atom_type 284s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 284s atomlist = list() 284s __pyallitems = {'_atom_site.Cartn_y_su', '_atom_site.disorder_assembly', '_atom_site_aniso.B_23_su', '_atom_site.fract_y', '_atom_site_aniso.B_22', '_atom_site.calc_flag', '_atom_site.label_component_6', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_12', '_atom_site.Cartn_x_su', '_atom_site.refinement_flags_occupancy', '_atom_site.Cartn_z', '_atom_site.Cartn_x', '_atom_site.Cartn_y', '_atom_site_aniso.U_13_su', '_atom_site.U_iso_or_equiv', '_atom_site.type_symbol', '_atom_site.calc_attached_atom', '_atom_site.label', '_atom_site.Wyckoff_symbol', '_atom_site.constraints', '_atom_site.chemical_conn_number', '_atom_site.occupancy_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_23', '_atom_site_aniso.U_23_su', '_atom_site_aniso.matrix_B', '_atom_site.fract_x', '_atom_site_aniso.ratio', '_atom_site.fract_xyz', '_atom_site.tensor_beta', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.B_12_su', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22', '_atom_site.description', '_atom_site.fract_y_su', '_atom_site.fract_z_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_11_su', '_atom_site.label_component_2', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_11_su', '_atom_site.restraints', '_atom_site_aniso.U_11', '_atom_site_aniso.U_12_su', '_atom_site.adp_type', '_atom_site_aniso.B_22_su', '_atom_site.occupancy', '_atom_site_aniso.B_13', '_atom_site.label_component_1', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_12', '_atom_site.label_component_4', '_atom_site.disorder_group', '_atom_site.refinement_flags', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_23', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.B_33_su', '_atom_site.fract_x_su', '_atom_site.site_symmetry_order', '_atom_site.B_iso_or_equiv', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_11', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_13', '_atom_site.label_component_3', '_atom_site_aniso.B_33', '_atom_site.fract_z', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_0', '_atom_site_aniso.U_22_su', '_atom_site.label_component_5', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Cartn_z_su', '_atom_site.attached_hydrogens'} 284s print('names in cat = %s' % repr(__pyallitems)) 284s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 284s print('names in cat -> %s' % repr(__pycitems)) 284s if len(__pycitems)==0: 284s __pydummy = ciffile['_atom_site.label'] 284s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 284s print('After category creation, names in cat ->' + repr(__pycitems)) 284s 284s __loop_range1 = range(len(ciffile[__pycitems[0]])) 284s for __pi1 in __loop_range1: 284s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 284s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 284s 284s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 284s 284s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 284s 284s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 284s 284s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 284s 284s 284s molelist = list() 284s dmin = ciffile['_geom.bond_distance_min'] 284s m = 0 284s n = 0 284s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 284s if m1!=0: 284s continue 284s 284s m = drel_runtime.aug_add(m,1) 284s 284s n = drel_runtime.aug_add(n,1) 284s 284s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 284s 284s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 284s 284s while True: 284s connect = "no" 284s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 284s if m2!=m: 284s continue 284s 284s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 284s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 284s __pyallitems = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 284s print('names in cat = %s' % repr(__pyallitems)) 284s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 284s print('names in cat -> %s' % repr(__pycitems)) 284s if len(__pycitems)==0: 284s __pydummy = ciffile['_space_group_symop.id'] 284s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 284s print('After category creation, names in cat ->' + repr(__pycitems)) 284s 284s __loop_range2 = range(len(ciffile[__pycitems[0]])) 284s for ns in __loop_range2: 284s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 284s bxyz,tran = Closest( axyz,a2,ciffile) 284s 284s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 284s 284s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 284s 284s if d>dmin and d %s' % repr(__pycitems)) 284s if len(__pycitems)==0: 284s __pydummy = ciffile['_model_site.label'] 284s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 284s print('After category creation, names in cat ->' + repr(__pycitems)) 284s 284s __loop_range1 = range(len(ciffile[__pycitems[0]])) 284s for __pi1 in __loop_range1: 284s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 284s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 284s 284s __pyallitems = {'_model_site.index', '_model_site.type_symbol', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.radius_contact', '_model_site.adp_matrix_beta'} 284s print('names in cat = %s' % repr(__pyallitems)) 284s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 284s print('names in cat -> %s' % repr(__pycitems)) 284s if len(__pycitems)==0: 284s __pydummy = ciffile['_model_site.label'] 284s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 284s print('After category creation, names in cat ->' + repr(__pycitems)) 284s 284s __loop_range2 = range(len(ciffile[__pycitems[0]])) 284s for __pi2 in __loop_range2: 284s if ciffile["_model_site.symop"][__pi2]!='1_555': 284s continue 284s 284s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 284s 284s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 284s 284s label = ciffile["_model_site.label"][__pi2] 284s 284s __pyallitems = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 284s print('names in cat = %s' % repr(__pyallitems)) 284s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 284s print('names in cat -> %s' % repr(__pycitems)) 284s if len(__pycitems)==0: 284s __pydummy = ciffile['_space_group_symop.id'] 284s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 284s print('After category creation, names in cat ->' + repr(__pycitems)) 284s 284s __loop_range3 = range(len(ciffile[__pycitems[0]])) 284s for ns in __loop_range3: 284s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) 284s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 284s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 284s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 284s tran = list( StarList([i,j,k])) 284s bxyz = drel_runtime.drel_add(axyz,tran) 284s 284s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 284s 284s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 284s 284s if dradc: 284s continue 284s 284s 284s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 284s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 284s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 284s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 284s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 284s 284s 284s 284s 284s 284s 284s 284s 284s 284s 284s 284s 284s Target id: _exptl_crystal.f_000 284s Target id: _geom_hbond.angle_dha 284s Found explicit loop category alias: a for geom_hbond 284s Found category used as item tag: subscribing 284s Set sub_subject to atom_site 284s Target id: _atom_sites_cartn_transform.mat_23 284s Target id: _atom_type.key 284s Target id: _refln.a_meas 284s Target id: _refln.f_calc 284s Target id: _cell.reciprocal_angle_alpha 284s Found explicit loop category alias: c for cell 284s Target id: _refine_diff.density_min 284s Target id: _refln.f_squared_meas 284s Target id: _cell.reciprocal_vector_c 284s Found explicit loop category alias: c for cell 284s Target id: _cell.vector_b 284s Target id: _cell.reciprocal_orthogonal_matrix 284s Target id: _atom_type_scat.dispersion_imag 284s Found explicit loop category alias: q for atom_type_scat 284s Target id: _refln.b_meas 284s Target id: _atom_site.type_symbol 284s Target id: _refln.f_squared_calc 284s Target id: _atom_site.fract_xyz 284s Found explicit loop category alias: a for atom_site 284s Target id: _cell.reciprocal_length_c 284s Target id: _atom_site.tensor_beta 284s Found explicit loop category alias: a for atom_site 284s Target id: _model_site.radius_contact 284s Found explicit loop category alias: m for model_site 284s Found category used as item tag: subscribing 284s Set sub_subject to atom_type 284s Target id: _space_group.crystal_system 284s Target id: _space_group_symop.t 284s Target id: _cell.orthogonal_matrix 284s Found explicit loop category alias: c for cell 284s Target id: _reflns.limit_min 284s Found explicit loop category alias: t for reflns 284s Target id: _cell.reciprocal_metric_tensor 284s Found explicit loop category alias: c for cell 284s Target id: _exptl_crystal_face.hkl 284s Found explicit loop category alias: f for exptl_crystal_face 284s Target id: _atom_sites_fract_transform.matrix 284s Found explicit loop category alias: a for atom_sites_fract_transform 284s Target id: _atom_sites_fract_transform.vector 284s Found explicit loop category alias: t for atom_sites_fract_transform 284s Target id: _cell.reciprocal_angle_beta 284s Found explicit loop category alias: c for cell 284s Target id: _refln.d_spacing 284s Target id: _space_group_symop.id 284s Target id: _refln.intensity_calc 284s Target id: _atom_sites_cartn_transform.mat_12 284s Target id: _refln.phase_calc 284s Target id: geom_angle 284s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 284s dmin = ciffile['_geom.bond_distance_min'] 284s __pyallitems = {'_model_site.index', '_model_site.type_symbol', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.radius_contact', '_model_site.adp_matrix_beta'} 284s print('names in cat = %s' % repr(__pyallitems)) 284s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 284s print('names in cat -> %s' % repr(__pycitems)) 284s if len(__pycitems)==0: 284s __pydummy = ciffile['_model_site.label'] 284s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 284s print('After category creation, names in cat ->' + repr(__pycitems)) 284s 284s __loop_range1 = range(len(ciffile[__pycitems[0]])) 284s for i in __loop_range1: 284s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 284s __pyallitems = {'_model_site.index', '_model_site.type_symbol', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.radius_contact', '_model_site.adp_matrix_beta'} 284s print('names in cat = %s' % repr(__pyallitems)) 284s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 284s print('names in cat -> %s' % repr(__pycitems)) 284s if len(__pycitems)==0: 284s __pydummy = ciffile['_model_site.label'] 284s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 284s print('After category creation, names in cat ->' + repr(__pycitems)) 284s 284s __loop_range2 = range(len(ciffile[__pycitems[0]])) 284s for j in __loop_range2: 284s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 284s continue 284s 284s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 284s 284s d1 = numpy.linalg.norm( v1) 284s 284s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 284s continue 284s 284s 284s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 284s 284s __pyallitems = {'_model_site.index', '_model_site.type_symbol', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.radius_contact', '_model_site.adp_matrix_beta'} 284s print('names in cat = %s' % repr(__pyallitems)) 284s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 284s print('names in cat -> %s' % repr(__pycitems)) 284s if len(__pycitems)==0: 284s __pydummy = ciffile['_model_site.label'] 284s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 284s print('After category creation, names in cat ->' + repr(__pycitems)) 284s 284s __loop_range3 = range(len(ciffile[__pycitems[0]])) 284s __loop_range3 = [a for a in __loop_range3 if a > j] 284s for k in __loop_range3: 284s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 284s continue 284s 284s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 284s 284s d2 = numpy.linalg.norm( v2) 284s 284s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 284s continue 284s 284s 284s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 284s 284s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 284s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 284s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 284s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 284s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 284s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 284s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 284s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 284s 284s 284s 284s 284s 284s 284s 284s 284s Target id: _diffrn_reflns_transf_matrix.tij 284s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 284s Target id: _atom_site_aniso.matrix_b 284s Found explicit loop category alias: a for atom_site_aniso 284s Target id: _atom_type_scat.hi_ang_fox_coeffs 284s Found explicit loop category alias: t for atom_type_scat 284s Target id: _atom_type.number_in_cell 284s Found explicit loop category alias: t for atom_type 284s Target id: _geom_hbond.distance_ha 284s Found explicit loop category alias: g for geom_hbond 284s Found category used as item tag: subscribing 284s Set sub_subject to atom_site 284s Found category used as item tag: subscribing 284s Set sub_subject to atom_site 284s Target id: geom_bond 284s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 284s dmin = ciffile['_geom.bond_distance_min'] 284s __pyallitems = {'_model_site.index', '_model_site.type_symbol', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.radius_contact', '_model_site.adp_matrix_beta'} 284s print('names in cat = %s' % repr(__pyallitems)) 284s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 284s print('names in cat -> %s' % repr(__pycitems)) 284s if len(__pycitems)==0: 284s __pydummy = ciffile['_model_site.label'] 284s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 284s print('After category creation, names in cat ->' + repr(__pycitems)) 284s 284s __loop_range1 = range(len(ciffile[__pycitems[0]])) 284s for i in __loop_range1: 284s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 284s __pyallitems = {'_model_site.index', '_model_site.type_symbol', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.radius_contact', '_model_site.adp_matrix_beta'} 284s print('names in cat = %s' % repr(__pyallitems)) 284s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 284s print('names in cat -> %s' % repr(__pycitems)) 284s if len(__pycitems)==0: 284s __pydummy = ciffile['_model_site.label'] 284s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 284s print('After category creation, names in cat ->' + repr(__pycitems)) 284s 284s __loop_range2 = range(len(ciffile[__pycitems[0]])) 284s for j in __loop_range2: 284s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 284s continue 284s 284s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 284s 284s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 284s continue 284s 284s 284s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 284s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 284s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 284s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 284s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 284s 284s 284s 284s 284s 284s 284s Target id: _model_site.cartn_xyz 284s Found explicit loop category alias: m for model_site 284s Target id: _exptl_crystal.colour 284s Target id: _space_group_symop.rt 284s Target id: _cell.reciprocal_angle_gamma 284s Found explicit loop category alias: c for cell 284s Target id: _atom_sites_cartn_transform.mat_22 284s Target id: _atom_sites_cartn_transform.mat_21 284s Target id: _space_group.multiplicity 284s Target id: _cell.reciprocal_vector_a 284s Found explicit loop category alias: c for cell 284s Target id: geom_torsion 284s Syntax error at position 1410, line 160362 token =, value = 284s Surrounding text: .atom_site_label_1 = m1.label 284s .atom_site_label_2 *= m2.label 284s .atom_site_label_3 = m3.label 284s 284s Syntax error in method for geom_torsion; leaving as is 284s ("", 'SyntaxError()') 284s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 284s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 284s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 284s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 284s ~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 284s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 284s tok = call_errorfunc(self.errorfunc, errtoken, self) 284s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 284s r = errorfunc(token) 284s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 284s raise SyntaxError 284s None 284s Target id: _atom_sites_cartn_transform.mat_32 284s Target id: _diffrn_standard_refln.hkl 284s Found explicit loop category alias: d for diffrn_standard_refln 284s Target id: _refln.b_calc 284s Target id: _cell_measurement_refln.hkl 284s Found explicit loop category alias: c for cell_measurement_refln 284s Target id: _atom_type.radius_contact 284s Target id: _cell.reciprocal_length_a 284s Target id: _model_site.adp_eigen_system 284s Target id: _atom_type_scat.dispersion_real 284s Found explicit loop category alias: q for atom_type_scat 284s Target id: _model_site.radius_bond 284s Found explicit loop category alias: m for model_site 284s Found category used as item tag: subscribing 284s Set sub_subject to atom_type 284s Target id: _model_site.fract_xyz 284s Found explicit loop category alias: m for model_site 284s Found category used as item tag: subscribing 284s Set sub_subject to atom_site 284s Target id: _diffrn_orient_refln.hkl 284s Found explicit loop category alias: a for diffrn_orient_refln 284s Target id: _geom_bond.distance 284s Found explicit loop category alias: b for geom_bond 284s Found category used as item tag: subscribing 284s Set sub_subject to atom_site 284s Target id: _atom_sites_cartn_transform.mat_13 284s Target id: _refine_diff.density_max 284s Target id: _reflns.limit_max 284s Found explicit loop category alias: t for reflns 284s Target id: _cell.convert_uij_to_betaij 284s Found explicit loop category alias: c for cell 284s Target id: _refln.f_squared_meas_su 284s Target id: _atom_site_aniso.type_symbol 284s Target id: _geom_angle.value 284s Found explicit loop category alias: a for geom_angle 284s Found category used as item tag: subscribing 284s Set sub_subject to atom_site 284s Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] 284s Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] 284s Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 285s Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] 285s Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] 285s Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"] 285s Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] 285s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 285s def SymKey (s,ciffile): 285s if s=='.': 285s n = 1 285s 285s else: 285s n = int( s[0]) 285s 285s SymKey = n 285s 285s 285s return SymKey 285s 285s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 285s def Closest (v,w,ciffile): 285s d = numpy.subtract(v,w) 285s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 285s 285s Closest = list( [drel_runtime.drel_add(v,t),t]) 285s 285s 285s return Closest 285s 285s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 285s def AtomType (s,ciffile): 285s m = len( s) 285s n = 1 285s 285s if m>1 and s[1] not in '0123456789': 285s n = 2 285s 285s 285s if m>2 and s[2] in '+-': 285s n = 3 285s 285s 285s if m>3 and s[3] in '+-': 285s n = 4 285s 285s 285s AtomType = s[0:n] 285s 285s 285s return AtomType 285s 285s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 285s def SeitzFromJones (j,ciffile): 285s joneschrs = "123456xyz/,+- " 285s s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') 285s 285s axis = 0 285s 285s sign = 1 285s 285s inum = 0 285s 285s for i in range(0,numpy.subtract(len( j),1)+1,1): 285s c = j[i] 285s if c not in joneschrs: 285s print( 'illegal char in symmetry xyz') 285s 285s 285s if c==' ': 285s continue 285s 285s 285s if c==',': 285s axis = drel_runtime.aug_add(axis,1) 285s inum = 0 285s 285s sign = 1 285s 285s 285s elif c=='+': 285s sign = drel_runtime.drel_dot(+1,1) 285s 285s elif c=='-': 285s sign = drel_runtime.drel_dot(-1,1) 285s 285s elif c=='x': 285s s[axis,0] = sign 285s 285s elif c=='y': 285s s[axis,1] = sign 285s 285s elif c=='z': 285s s[axis,2] = sign 285s 285s else: 285s if inum==0: 285s m = int( c) 285s 285s if inum==1 and c!='/': 285s print( 'illegal num in symmetry xyz') 285s 285s 285s if inum==2: 285s n = int( c) 285s if n==5: 285s print( 'illegal translation in symmetry xyz') 285s 285s 285s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 285s 285s sign = 1 285s 285s 285s 285s inum = drel_runtime.aug_add(inum,1) 285s 285s 285s 285s 285s 285s SeitzFromJones = s 285s 285s 285s return SeitzFromJones 285s 285s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 285s def Symop (n,t,ciffile): 285s d = drel_runtime.drel_add(t,5) 285s Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) 285s 285s 285s return Symop 285s 285s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 285s def SymLat (s,ciffile): 285s if s[0]==' ': 285s v = StarList([5,5,5]) 285s 285s else: 285s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 285s 285s SymLat = numpy.subtract(v,5) 285s 285s 285s return SymLat 285s 285s Set sub_subject to space_group_symop 285s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 285s def SymEquiv (c,x,ciffile): 285s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 285s SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) 285s 285s 285s return SymEquiv 285s 285s demo_dic0.1.1 is a DDLm dictionary 285s Import mode All applied to following frames 285s [] 285s Loopable cats:['array_element_size', 'diffrn_radiation_wavelength', 'diffrn_refln', 'diffrn_data_frame', 'array_structure_list_section', 'diffrn_scan_frame', 'detector_axis', 'array_data', 'array_structure_list', 'diffrn_measurement_axis', 'diffrn_scan', 'diffrn_scan_frame_monitor', 'array_intensities', 'array_structure_list_axis', 'scan_array_data', 'diffrn_scan_simple_frames', 'diffrn_detector', 'diffrn_detector_axis', 'diffrn_measurement', 'simple_array_axis', 'simple_data_axis', 'diffrn_scan_frame_axis', 'diffrn_detector_element', 'diffrn_detector_monolithic', 'array_structure', 'diffrn_detector_monolithic_element', 'diffrn_scan_axis', 'diffrn_scan_simple', 'full_frame', 'axis', 'diffrn_radiation', 'goniometer_axis'] 285s Expansion list:{} 285s Expansion cat/obj values: {} 285s Keys for categories{'array_element_size': [['_array_element_size.array_id', '_array_element_size.index']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_refln': [['_diffrn_refln.diffrn_id', '_diffrn_refln.id', '_diffrn_refln.frame_id']], 'diffrn_data_frame': [['_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.scan_id']], 'array_structure_list_section': [['_array_structure_list_section.id', '_array_structure_list_section.array_id', '_array_structure_list_section.index']], 'diffrn_scan_frame': [['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id']], 'detector_axis': [['_detector_axis.id']], 'array_data': [['_array_data.binary_id']], 'array_structure_list': [['_array_structure_list.array_id', '_array_structure_list.index']], 'diffrn_measurement_axis': [['_diffrn_measurement_axis.measurement_device', '_diffrn_measurement_axis.measurement_id', '_diffrn_measurement_axis.axis_id']], 'diffrn_scan': [['_diffrn_scan.id']], 'diffrn_scan_frame_monitor': [['_diffrn_scan_frame_monitor.id', '_diffrn_scan_frame_monitor.detector_id', '_diffrn_scan_frame_monitor.scan_id', '_diffrn_scan_frame_monitor.frame_id']], 'array_intensities': [['_array_intensities.binary_id']], 'array_structure_list_axis': [['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id']], 'scan_array_data': [['_scan_array_data.scan_id']], 'diffrn_scan_simple_frames': [['_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_id']], 'diffrn_detector': [['_diffrn_detector.diffrn_id', '_diffrn_detector.id']], 'diffrn_detector_axis': [['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id']], 'diffrn_measurement': [['_diffrn_measurement.device', '_diffrn_measurement.diffrn_id', '_diffrn_measurement.id']], 'simple_array_axis': [['_detector_axis.id']], 'simple_data_axis': [['_simple_data_axis.id']], 'diffrn_scan_frame_axis': [['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id']], 'diffrn_detector_element': [['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id']], 'diffrn_detector_monolithic': [['_diffrn_detector_monolithic.id']], 'array_structure': [['_array_structure.id']], 'diffrn_detector_monolithic_element': [['_diffrn_detector_monolithic_element.key']], 'diffrn_scan_axis': [['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id']], 'diffrn_scan_simple': [['_diffrn_scan_simple.scan_id']], 'full_frame': [['_full_frame.id']], 'axis': [['_axis.id', '_axis.equipment']], 'diffrn_radiation': [['_diffrn_radiation.diffrn_id']], 'goniometer_axis': [['_goniometer_axis.id']]} 285s Doing full dictionary initialisation 285s Target id: _simple_array_axis.vector_convention2 285s Found explicit loop category alias: saa for simple_array_axis 285s Target id: _diffrn_scan_simple.axis_id 285s Found explicit loop category alias: dss for diffrn_scan_simple 285s Target id: _full_frame.frame_id 285s Target id: _axis.vector_convention2 285s Target id: _diffrn_scan.number_of_scanned_axes 285s Found explicit loop category alias: ds for diffrn_scan 285s Target id: _axis.key 285s Target id: diffrn_scan_frame 285s WARNING: no assignment to __dreltarget in 'diffrn_scan_frame' (this is OK for category methods) 285s __dreltarget.update({'_diffrn_scan_frame.scan_id':__dreltarget.get('_diffrn_scan_frame.scan_id',[])+[__w0]}) 285s __dreltarget.update({'_diffrn_scan_frame.frame_id':__dreltarget.get('_diffrn_scan_frame.frame_id',[])+[__w1]}) 285s __dreltarget.update({'_diffrn_scan_frame.frame_number':__dreltarget.get('_diffrn_scan_frame.frame_number',[])+[__w2]}) 285s 285s 285s 285s Target id: _diffrn_scan_simple_frames.id 285s Found explicit loop category alias: dssf for diffrn_scan_simple_frames 285s Target id: _diffrn_scan.frame_id_start 285s Found explicit loop category alias: ds for diffrn_scan 285s Target id: array_data 285s WARNING: no assignment to __dreltarget in 'array_data' (this is OK for category methods) 285s __pyallitems = {'_diffrn_scan_simple_frames.frame_number', '_diffrn_scan_simple_frames.array_data', '_diffrn_scan_simple_frames.array_id', '_diffrn_scan_simple_frames.element_id', '_diffrn_scan_simple_frames.scan_id', '_diffrn_scan_simple_frames.axis_id', '_diffrn_scan_simple_frames.frame_id', '_diffrn_scan_simple_frames.binary_id', '_diffrn_scan_simple_frames.id'} 285s print('names in cat = %s' % repr(__pyallitems)) 285s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 285s print('names in cat -> %s' % repr(__pycitems)) 285s if len(__pycitems)==0: 285s __pydummy = ciffile['_diffrn_scan_simple_frames.id'] 285s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 285s print('After category creation, names in cat ->' + repr(__pycitems)) 285s 285s __loop_range2 = range(len(ciffile[__pycitems[0]])) 285s for __pi2 in __loop_range2: 285s __dreltarget.update({'_array_data.array_id':__dreltarget.get('_array_data.array_id',[])+[ciffile["_diffrn_scan_simple_frames.array_id"][__pi2]]}) 285s __dreltarget.update({'_array_data.binary_id':__dreltarget.get('_array_data.binary_id',[])+[ciffile["_diffrn_scan_simple_frames.binary_id"][__pi2]]}) 285s __dreltarget.update({'_array_data.as_integers':__dreltarget.get('_array_data.as_integers',[])+[ciffile["_diffrn_scan_simple_frames.array_data"][__pi2]]}) 285s 285s 285s 285s 285s Target id: _axis.vector 285s Target id: _diffrn_detector_monolithic_element.key 285s Target id: _diffrn_scan_axis.key 285s Target id: _diffrn_scan_frame.key 285s Target id: _diffrn_data_frame.detector_element_key 285s Target id: _diffrn_scan.number_of_detectors 285s Target id: _full_frame.id 285s Target id: _axis.vector[3] 285s Target id: _axis.vector[2] 285s Target id: _full_frame.scan_id 285s Target id: scan_array_data 285s WARNING: no assignment to __dreltarget in 'scan_array_data' (this is OK for category methods) 285s __pyallitems = {'_diffrn_scan_simple.scan_id', '_diffrn_scan_simple.axis_id'} 285s print('names in cat = %s' % repr(__pyallitems)) 285s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 285s print('names in cat -> %s' % repr(__pycitems)) 285s if len(__pycitems)==0: 285s __pydummy = ciffile['_'] 285s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 285s print('After category creation, names in cat ->' + repr(__pycitems)) 285s 285s __loop_range1 = range(len(ciffile[__pycitems[0]])) 285s for __pi1 in __loop_range1: 285s __dreltarget.update({'_scan_array_data.scan_id':__dreltarget.get('_scan_array_data.scan_id',[])+[ciffile["_diffrn_scan_simple.scan_id"][__pi1]]}) 285s 285s 285s 285s Target id: _axis.offset 285s Target id: diffrn_scan_simple_frames 285s WARNING: no assignment to __dreltarget in 'diffrn_scan_simple_frames' (this is OK for category methods) 285s __pyallitems = {'_scan_array_data.scan_id', '_scan_array_data.array_data'} 285s print('names in cat = %s' % repr(__pyallitems)) 285s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 285s print('names in cat -> %s' % repr(__pycitems)) 285s if len(__pycitems)==0: 285s __pydummy = ciffile['_scan_array_data.scan_id'] 285s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 285s print('After category creation, names in cat ->' + repr(__pycitems)) 285s 285s __loop_range1 = range(len(ciffile[__pycitems[0]])) 285s for __pi1 in __loop_range1: 285s for frame_no in range(1,len( ciffile["_scan_array_data.array_data"][__pi1])+1,1): 285s __dreltarget.update({'_diffrn_scan_simple_frames.frame_number':__dreltarget.get('_diffrn_scan_simple_frames.frame_number',[])+[frame_no]}) 285s __dreltarget.update({'_diffrn_scan_simple_frames.array_data':__dreltarget.get('_diffrn_scan_simple_frames.array_data',[])+[ciffile["_scan_array_data.array_data"][__pi1][numpy.subtract(frame_no,1)]]}) 285s __dreltarget.update({'_diffrn_scan_simple_frames.scan_id':__dreltarget.get('_diffrn_scan_simple_frames.scan_id',[])+[ciffile["_scan_array_data.scan_id"][__pi1]]}) 285s __dreltarget.update({'_diffrn_scan_simple_frames.frame_id':__dreltarget.get('_diffrn_scan_simple_frames.frame_id',[])+[drel_runtime.drel_add('Frame',str( frame_no))]}) 285s __dreltarget.update({'_diffrn_scan_simple_frames.array_id':__dreltarget.get('_diffrn_scan_simple_frames.array_id',[])+['Array1']}) 285s __dreltarget.update({'_diffrn_scan_simple_frames.binary_id':__dreltarget.get('_diffrn_scan_simple_frames.binary_id',[])+[str( frame_no)]}) 285s __dreltarget.update({'_diffrn_scan_simple_frames.id':__dreltarget.get('_diffrn_scan_simple_frames.id',[])+[StarList([ciffile["_scan_array_data.scan_id"][__pi1],drel_runtime.drel_add('Frame',str( frame_no))])]}) 285s 285s 285s 285s 285s Target id: _diffrn_detector.number_of_elements 285s Found explicit loop category alias: dd for diffrn_detector 285s Target id: _array_structure_list.id 285s Target id: simple_array_axis 285s WARNING: no assignment to __dreltarget in 'simple_array_axis' (this is OK for category methods) 285s seen_sets = list() 285s seen_axes = list() 285s coupled_sets = list() 285s __pyallitems = {'_array_structure_list_axis.variant', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.id', '_array_structure_list_axis.angle', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.displacement'} 285s print('names in cat = %s' % repr(__pyallitems)) 285s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 285s print('names in cat -> %s' % repr(__pycitems)) 285s if len(__pycitems)==0: 285s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 285s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 285s print('After category creation, names in cat ->' + repr(__pycitems)) 285s 285s __loop_range1 = range(len(ciffile[__pycitems[0]])) 285s for __pi1 in __loop_range1: 285s if ciffile["_array_structure_list_axis.axis_id"][__pi1] not in seen_axes: 285s seen_axes = drel_runtime.aug_append(seen_axes,ciffile["_array_structure_list_axis.axis_id"][__pi1]) 285s 285s if ciffile["_array_structure_list_axis.axis_set_id"][__pi1] not in seen_sets: 285s seen_sets = drel_runtime.aug_append(seen_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 285s 285s else: 285s coupled_sets = drel_runtime.aug_append(coupled_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 285s 285s 285s 285s coupled_axes = list() 285s __pyallitems = {'_array_structure_list_axis.variant', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.id', '_array_structure_list_axis.angle', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.displacement'} 285s print('names in cat = %s' % repr(__pyallitems)) 285s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 285s print('names in cat -> %s' % repr(__pycitems)) 285s if len(__pycitems)==0: 285s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 285s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 285s print('After category creation, names in cat ->' + repr(__pycitems)) 285s 285s __loop_range2 = range(len(ciffile[__pycitems[0]])) 285s for __pi2 in __loop_range2: 285s if ciffile["_array_structure_list_axis.axis_set_id"][__pi2] in coupled_sets: 285s coupled_axes = drel_runtime.aug_append(coupled_axes,ciffile["_array_structure_list_axis.axis_id"][__pi2]) 285s 285s 285s __pyallitems = {'_axis.depends_on', '_axis.equipment_component', '_axis.vector[3]', '_axis.vector_convention2', '_axis.vector', '_axis.offset[3]', '_axis.key', '_axis.vector[2]', '_axis.rotation', '_axis.offset_convention2', '_axis.offset[1]', '_axis.id', '_axis.type', '_axis.offset[2]', '_axis.vector[1]', '_axis.system', '_axis.rotation_axis', '_axis.offset', '_axis.equipment'} 285s print('names in cat = %s' % repr(__pyallitems)) 285s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 285s print('names in cat -> %s' % repr(__pycitems)) 285s if len(__pycitems)==0: 285s __pydummy = ciffile['_axis.id'] 285s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 285s print('After category creation, names in cat ->' + repr(__pycitems)) 285s 285s __loop_range2 = range(len(ciffile[__pycitems[0]])) 285s for __pi2 in __loop_range2: 285s if ciffile["_axis.id"][__pi2] in seen_axes and ciffile["_axis.id"][__pi2] not in coupled_axes: 285s __dreltarget.update({'_simple_array_axis.id':__dreltarget.get('_simple_array_axis.id',[])+[ciffile["_axis.id"][__pi2]]}) 285s __dreltarget.update({'_simple_array_axis.vector':__dreltarget.get('_simple_array_axis.vector',[])+[ciffile["_axis.vector"][__pi2]]}) 285s __dreltarget.update({'_simple_array_axis.offset':__dreltarget.get('_simple_array_axis.offset',[])+[ciffile["_axis.offset"][__pi2]]}) 285s __dreltarget.update({'_simple_array_axis.type':__dreltarget.get('_simple_array_axis.type',[])+[ciffile["_axis.type"][__pi2]]}) 285s 285s 285s 285s 285s Target id: simple_data_axis 285s Set sub_subject to diffrn_scan 285s Set sub_subject to full_frame 285s Set sub_subject to diffrn_scan_simple 285s WARNING: no assignment to __dreltarget in 'simple_data_axis' (this is OK for category methods) 285s __pyallitems = {'_scan_array_data.scan_id', '_scan_array_data.array_data'} 285s print('names in cat = %s' % repr(__pyallitems)) 285s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 285s print('names in cat -> %s' % repr(__pycitems)) 285s if len(__pycitems)==0: 285s __pydummy = ciffile['_scan_array_data.scan_id'] 285s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 285s print('After category creation, names in cat ->' + repr(__pycitems)) 285s 285s __loop_range1 = range(len(ciffile[__pycitems[0]])) 285s for __pi1 in __loop_range1: 285s scan_id = ciffile["_scan_array_data.scan_id"][__pi1] 285s one_frame_id = getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan'),'_diffrn_scan.frame_id_start') 285s 285s frame_key = StarList([scan_id,one_frame_id]) 285s 285s one_array = getattr(ciffile.GetKeyedSemanticPacket(frame_key,'full_frame'),'_full_frame.array_id') 285s 285s maxprec = 0 285s 285s __pyallitems = {'_array_structure_list.array_section_id', '_array_structure_list.axis_set_id', '_array_structure_list.index', '_array_structure_list.array_id', '_array_structure_list.direction', '_array_structure_list.precedence', '_array_structure_list.dimension', '_array_structure_list.id'} 285s print('names in cat = %s' % repr(__pyallitems)) 285s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 285s print('names in cat -> %s' % repr(__pycitems)) 285s if len(__pycitems)==0: 285s __pydummy = ciffile['_array_structure_list.array_id'] 285s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 285s print('After category creation, names in cat ->' + repr(__pycitems)) 285s 285s __loop_range2 = range(len(ciffile[__pycitems[0]])) 285s for __pi2 in __loop_range2: 285s if ciffile["_array_structure_list.array_id"][__pi2]==one_array: 285s setid = ciffile["_array_structure_list.axis_set_id"][__pi2] 285s precedence = ciffile["_array_structure_list.precedence"][__pi2] 285s 285s maxprec = max( StarList([maxprec,precedence])) 285s 285s __pyallitems = {'_array_structure_list_axis.variant', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.id', '_array_structure_list_axis.angle', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.displacement'} 285s print('names in cat = %s' % repr(__pyallitems)) 285s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 285s print('names in cat -> %s' % repr(__pycitems)) 285s if len(__pycitems)==0: 285s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 285s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 285s print('After category creation, names in cat ->' + repr(__pycitems)) 285s 285s __loop_range3 = range(len(ciffile[__pycitems[0]])) 285s for __pi3 in __loop_range3: 285s if ciffile["_array_structure_list_axis.axis_set_id"][__pi3]==setid: 285s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 285s __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[ciffile["_array_structure_list_axis.axis_id"][__pi3]]}) 285s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[precedence]}) 285s 285s 285s 285s 285s 285s 285s 285s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 285s __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan_simple'),'_diffrn_scan_simple.axis_id')]}) 285s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[drel_runtime.drel_add(maxprec,1)]}) 285s 285s 285s 285s 285s Target id: _scan_array_data.array_data 285s Found explicit loop category alias: sad for scan_array_data 285s Set sub_subject to diffrn_scan 285s Set sub_subject to diffrn_scan_frame 285s Set sub_subject to full_frame 285s Set sub_subject to array_data 285s Target id: _diffrn_data_frame.key 285s Found explicit loop category alias: ddf for diffrn_data_frame 285s Target id: _axis.vector[1] 285s Target id: _array_structure_list_axis.id 285s Target id: _diffrn_detector_element.key 285s Target id: _simple_array_axis.offset_convention2 285s Found explicit loop category alias: saa for simple_array_axis 285s Target id: _axis.offset_convention2 285s All recursive calls will set allow_defaults to False 285s Recursion watch: call stack: ['_diffrn_detector_monolithic_element.key'] 285s Aliases for _diffrn_detector_monolithic_element.key: [] 285s **Now constructing category diffrn_detector_monolithic_element using DDLm attributes** 285s _diffrn_detector_element.detector_id: is_value False provide_value False value ['ADSCQ210-SN457'] 285s Recursion watch: call stack: ['_diffrn_detector_monolithic_element.key', '_diffrn_detector_monolithic.id'] 285s Aliases for _diffrn_detector_monolithic.id: [] 285s **Now constructing category diffrn_detector_monolithic using DDLm attributes** 285s Recursion watch: call stack: ['_diffrn_detector_monolithic_element.key', '_diffrn_detector_monolithic.id', '_diffrn_detector.number_of_elements'] 285s Aliases for _diffrn_detector.number_of_elements: [] 285s Executing function for _diffrn_detector.number_of_elements: 285s _diffrn_detector.id: is_value False provide_value True value ['ADSCQ210-SN457'] 285s Function passed variables 'adscq210-sn457' 285s names in cat = {'_diffrn_detector_element.key', '_diffrn_detector_element.reference_center_units', '_diffrn_detector_element.detector_id', '_diffrn_detector_element.reference_center_slow', '_diffrn_detector_element.id', '_diffrn_detector_element.reference_center_fast'} 285s names in cat -> ['_diffrn_detector_element.detector_id', '_diffrn_detector_element.id'] 285s _diffrn_detector_element.detector_id: is_value False provide_value True value ['ADSCQ210-SN457'] 285s _diffrn_detector_element.detector_id: is_value False provide_value True value ['ADSCQ210-SN457'] 285s Adding _diffrn_detector.number_of_elements, found pre-existing names: ['_diffrn_detector.id', '_diffrn_detector.layer_thickness', '_diffrn_detector.type', '_diffrn_detector.diffrn_id', '_diffrn_detector.number_of_axes'] 285s _diffrn_detector.id: is_value False provide_value False value ['ADSCQ210-SN457'] 285s _diffrn_detector.number_of_elements: is_value True provide_value False value [1] 285s Turning [1] into string 285s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness', '_diffrn_detector.number_of_elements'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data']} 285s Set _diffrn_detector.number_of_elements to derived value [1] 285s _diffrn_detector.id: is_value False provide_value False value ['ADSCQ210-SN457'] 285s Source dataname set: {'gain_setting', 'layer_thickness', 'diffrn_id', 'id', 'make', 'number_of_axes', 'description', 'number_of_elements'} 285s Target dataname set: {'id'} 285s Projecting through following datanames from diffrn_detector to diffrn_detector_monolithicset() 285s Adding _diffrn_detector_monolithic.id, found pre-existing names: [] 285s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 285s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 285s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 285s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness', '_diffrn_detector.number_of_elements'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_diffrn_detector_monolithic.id']} 285s Fixing item order for ['_diffrn_detector_monolithic.id'] 285s **Tried pullbacks, obtained for diffrn_detector_monolithic {'_diffrn_detector_monolithic.id': ['ADSCQ210-SN457']} 285s Set _diffrn_detector_monolithic.id to derived value ['ADSCQ210-SN457'] 285s Recursion watch: call stack: ['_diffrn_detector_monolithic_element.key', '_diffrn_detector_element.key'] 285s Aliases for _diffrn_detector_element.key: [] 285s Executing function for _diffrn_detector_element.key: 285s _diffrn_detector_element.id: is_value False provide_value True value ['ELEMENT1'] 285s _diffrn_detector_element.detector_id: is_value False provide_value True value ['ADSCQ210-SN457'] 285s Function passed variables 'element1' 'adscq210-sn457' 285s Adding _diffrn_detector_element.key, found pre-existing names: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'] 285s _diffrn_detector_element.id: is_value False provide_value False value ['ELEMENT1'] 285s _diffrn_detector_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 285s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness', '_diffrn_detector.number_of_elements'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id', '_diffrn_detector_element.key'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_diffrn_detector_monolithic.id']} 285s Set _diffrn_detector_element.key to derived value [['element1', 'adscq210-sn457']] 285s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 285s Source dataname set: {'key', 'reference_center_units', 'reference_center_fast', 'id', 'reference_center_slow', 'detector_id'} 285s Target dataname set: {'detector_id', 'key', 'id'} 285s Projecting through following datanames from diffrn_detector_element to diffrn_detector_monolithic_element{'id'} 285s _diffrn_detector_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 285s _diffrn_detector_element.id: is_value False provide_value False value ['ELEMENT1'] 285s Source dataname set: {'id'} 285s Target dataname set: {'detector_id', 'key', 'id'} 285s Projecting through following datanames from diffrn_detector_monolithic to diffrn_detector_monolithic_element{'id'} 285s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 285s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 285s Adding _diffrn_detector_monolithic_element.key, found pre-existing names: [] 285s _diffrn_detector_monolithic_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 285s _diffrn_detector_monolithic_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 285s _diffrn_detector_monolithic_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 285s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness', '_diffrn_detector.number_of_elements'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id', '_diffrn_detector_element.key'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_diffrn_detector_monolithic.id'], 18: ['_diffrn_detector_monolithic_element.key']} 285s Adding _diffrn_detector_monolithic_element.detector_id, found pre-existing names: ['_diffrn_detector_monolithic_element.key'] 285s _diffrn_detector_monolithic_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 285s _diffrn_detector_monolithic_element.detector_id: is_value False provide_value False value ['ADSCQ210-SN457'] 285s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness', '_diffrn_detector.number_of_elements'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id', '_diffrn_detector_element.key'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_diffrn_detector_monolithic.id'], 18: ['_diffrn_detector_monolithic_element.key', '_diffrn_detector_monolithic_element.detector_id']} 285s Adding _diffrn_detector_monolithic_element.id, found pre-existing names: ['_diffrn_detector_monolithic_element.detector_id', '_diffrn_detector_monolithic_element.key'] 285s _diffrn_detector_monolithic_element.detector_id: is_value False provide_value False value ['ADSCQ210-SN457'] 285s _diffrn_detector_monolithic_element.id: is_value False provide_value False value ['ADSCQ210-SN457'] 286s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness', '_diffrn_detector.number_of_elements'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id', '_diffrn_detector_element.key'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_diffrn_detector_monolithic.id'], 18: ['_diffrn_detector_monolithic_element.key', '_diffrn_detector_monolithic_element.detector_id', '_diffrn_detector_monolithic_element.id']}. 286s Fixing item order for ['_diffrn_detector_monolithic_element.key'] 286s **Tried pullbacks, obtained for diffrn_detector_monolithic_element {'_diffrn_detector_monolithic_element.key': [['element1', 'adscq210-sn457']], '_diffrn_detector_monolithic_element.detector_id': ['ADSCQ210-SN457'], '_diffrn_detector_monolithic_element.id': ['ADSCQ210-SN457']} 286s Set _diffrn_detector_monolithic_element.key to derived value [['element1', 'adscq210-sn457']] 286s _diffrn_detector_monolithic_element.detector_id: is_value False provide_value False value ['ADSCQ210-SN457'] 286s p,q = ['ADSCQ210-SN457'] 286s [['element1', 'adscq210-sn457']] 286s CIF_CORE3.0.06 is a DDLm dictionary 286s Import mode All applied to following frames 286s ['_diffrn_refln.counts_bg_1', '_atom_site_aniso.u_33', '_geom_hbond.atom_site_label_d', '_diffrn_orient_matrix.ub_22', '_atom_site.label_component_6', '_diffrn_standard_refln.index_k', '_atom_site_aniso.b_13', '_atom_type.element_symbol', '_geom_contact.atom_site_label_2', '_diffrn_orient_refln.angle_omega', '_reflns.limit_h_min', '_reflns.limit_l_min', '_exptl_crystal_face.diffr_kappa', '_atom_type_scat.hi_ang_fox_c2', '_diffrn_orient_matrix.ub_31', '_atom_site.cartn_x_su', '_geom_torsion.site_symmetry_4', '_atom_site_aniso.u_33_su', '_atom_type_scat.cromer_mann_b2', '_diffrn_orient_refln.angle_kappa', '_diffrn_refln.counts_total', '_atom_site_aniso.b_23_su', '_cell_measurement_refln.index_k', '_diffrn_reflns_transf_matrix.12', '_diffrn_orient_refln.angle_chi', '_atom_site.cartn_y_su', '_cell.length_a', '_diffrn_refln.index_k', '_atom_site_aniso.u_23_su', '_diffrn_orient_matrix.ub_32', '_diffrn_refln.angle_psi', '_atom_site.label_component_4', '_cell_measurement_refln.index_h', '_atom_site_aniso.b_22', '_cell.angle_gamma_su', '_cell_measurement_refln.index_l', '_geom_torsion.atom_site_label_2', '_exptl_crystal_face.diffr_chi', '_geom_angle.site_symmetry_3', '_diffrn_refln.index_h', '_exptl_crystal_face.diffr_psi', '_geom_angle.site_symmetry_1', '_atom_sites_cartn_transform.vec_2', '_cell.angle_beta', '_atom_sites_fract_transform.mat_22', '_atom_site_aniso.b_11_su', '_atom_sites_fract_transform.mat_13', '_reflns.limit_k_min', '_diffrn_reflns_transf_matrix.13', '_geom_bond.atom_site_label_1', '_diffrn_refln.counts_bg_2', '_diffrn_reflns.limit_l_min', '_atom_site_aniso.u_11', '_atom_sites_cartn_transform.mat_11', '_diffrn_orient_matrix.ub_13', '_diffrn_reflns.limit_l_max', '_atom_sites_fract_transform.mat_11', '_display_colour.blue', '_refln.index_l', '_diffrn_orient_refln.angle_psi', '_atom_sites_fract_transform.mat_23', '_atom_type.atomic_mass', '_atom_sites_fract_transform.mat_31', '_geom_angle.atom_site_label_3', '_atom_site_aniso.b_33', '_atom_site_aniso.b_11', '_diffrn_reflns_transf_matrix.11', '_geom_bond.site_symmetry_1', '_atom_site.fract_y_su', '_geom_torsion.atom_site_label_4', '_reflns.limit_l_max', '_atom_site.fract_z_su', '_diffrn_refln.counts_peak', '_space_group.name_h-m_ref', '_atom_site.label_component_2', '_cell.angle_beta_su', '_atom_site_aniso.u_23', '_geom_torsion.site_symmetry_2', '_diffrn_orient_refln.index_l', '_atom_sites_cartn_transform.mat_33', '_geom_torsion.atom_site_label_3', '_atom_site.label_component_1', '_atom_sites_cartn_transform.mat_31', '_geom_angle.atom_site_label_1', '_diffrn_orient_refln.index_k', '_atom_sites_fract_transform.mat_33', '_atom_site_aniso.u_11_su', '_atom_sites_cartn_transform.mat_23', '_cell.length_b_su', '_exptl_crystal_appearance.hue', '_atom_site.label_component_3', '_geom_bond.atom_site_label_2', '_atom_site.fract_z', '_cell.angle_alpha_su', '_diffrn_orient_matrix.ub_11', '_atom_sites_fract_transform.vec_3', '_display_colour.red', '_diffrn_reflns_transf_matrix.31', '_atom_site.fract_y', '_atom_site_aniso.b_13_su', '_geom_torsion.site_symmetry_3', '_diffrn_reflns.limit_h_min', '_diffrn_standard_refln.index_h', '_cell.angle_gamma', '_atom_site_aniso.u_13_su', '_atom_type_scat.hi_ang_fox_c1', '_diffrn_reflns_transf_matrix.22', '_atom_site.label', '_atom_type.electron_count', '_atom_type_scat.cromer_mann_c', '_diffrn_orient_refln.index_h', '_model_site.symop', '_atom_site_aniso.u_22', '_geom_angle.site_symmetry_2', '_atom_site.fract_x', '_atom_type.atomic_number', '_diffrn_orient_matrix.ub_23', '_atom_site.cartn_z', '_atom_sites_fract_transform.mat_12', '_diffrn_orient_matrix.ub_12', '_atom_type_scat.cromer_mann_b1', '_geom_hbond.site_symmetry_h', '_atom_type.display_colour', '_atom_site_aniso.b_12_su', '_diffrn_refln.angle_phi', '_diffrn_refln.angle_theta', '_reflns.limit_h_max', '_geom_torsion.atom_site_label_1', '_atom_type_scat.hi_ang_fox_c0', '_diffrn_source.target', '_geom_torsion.site_symmetry_1', '_geom_hbond.atom_site_label_h', '_diffrn_reflns_transf_matrix.23', '_atom_type_scat.dispersion_imag_mo', '_diffrn_orient_matrix.ub_33', '_atom_site_aniso.b_23', '_exptl_crystal_face.index_h', '_refln.index_k', '_diffrn_refln.counts_net', '_diffrn_orient_matrix.ub_21', '_atom_site.cartn_x', '_atom_sites_cartn_transform.vec_1', '_cell.angle_alpha', '_atom_type_scat.cromer_mann_b4', '_atom_site.fract_x_su', '_geom_hbond.site_symmetry_d', '_atom_sites_cartn_transform.mat_12', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.cromer_mann_a3', '_cell.length_c', '_reflns.limit_k_max', '_exptl_crystal_face.index_k', '_diffrn_reflns_transf_matrix.21', '_diffrn_refln.angle_kappa', '_atom_site_aniso.b_22_su', '_diffrn_orient_refln.angle_theta', '_cell.length_a_su', '_atom_site_aniso.u_12_su', '_atom_type_scat.cromer_mann_a2', '_geom_contact.site_symmetry_1', '_atom_sites_cartn_transform.vec_3', '_atom_type.radius_bond', '_atom_sites_cartn_transform.mat_22', '_atom_site.cartn_y', '_atom_sites_cartn_transform.mat_21', '_atom_type_scat.dispersion_real_cu', '_atom_sites_fract_transform.mat_32', '_geom_contact.atom_site_label_1', '_geom_hbond.site_symmetry_a', '_atom_site_aniso.b_33_su', '_diffrn_refln.angle_chi', '_atom_sites_cartn_transform.mat_32', '_atom_sites_fract_transform.vec_1', '_cell.length_b', '_atom_site.cartn_z_su', '_atom_type_scat.cromer_mann_b3', '_atom_site_aniso.u_13', '_diffrn_refln.index_l', '_diffrn_reflns_transf_matrix.32', '_atom_site_aniso.b_12', '_atom_sites_fract_transform.vec_2', '_atom_type_scat.hi_ang_fox_c3', '_diffrn_orient_refln.angle_phi', '_geom_contact.site_symmetry_2', '_atom_type_scat.cromer_mann_a1', '_diffrn_reflns.limit_k_min', '_display_colour.green', '_refln.index_h', '_atom_type_scat.dispersion_real_mo', '_diffrn_reflns.limit_h_max', '_geom_hbond.atom_site_label_a', '_diffrn_standard_refln.index_l', '_diffrn_refln.angle_omega', '_exptl_crystal_face.diffr_phi', '_atom_sites_cartn_transform.mat_13', '_exptl_crystal_face.index_l', '_model_site.display_colour', '_atom_site_aniso.u_22_su', '_cell.length_c_su', '_diffrn_reflns.limit_k_max', '_space_group.name_schoenflies', '_atom_type_scat.cromer_mann_a4', '_atom_site.label_component_0', '_atom_site.label_component_5', '_atom_site_aniso.u_12', '_geom_bond.site_symmetry_2', '_display_colour.hue', '_diffrn_reflns_transf_matrix.33', '_atom_sites_fract_transform.mat_21'] 286s TEMPL_ATTR1.4.08 is a DDLm dictionary 286s Import mode All applied to following frames 286s [] 286s Loopable cats:[] 286s Expansion list:{} 286s Expansion cat/obj values: {} 286s Keys for categories{} 286s Added file:///tmp/autopkgtest.Sdh1QQ/build.422/src/dictionaries/templ_attr.cif to cached dictionaries 286s COM_VAL1.4.05 is a DDLm dictionary 286s Import mode All applied to following frames 286s [] 286s Loopable cats:[] 286s Expansion list:{} 286s Expansion cat/obj values: {} 286s Keys for categories{} 286s Added file:///tmp/autopkgtest.Sdh1QQ/build.422/src/dictionaries/templ_enum.cif to cached dictionaries 286s Loopable cats:['diffrn_standard_refln', 'diffrn_radiation_wavelength', 'geom_hbond', 'diffrn_orient_refln', 'atom_site_aniso', 'space_group_wyckoff', 'publ_author', 'diffrn_attenuator', 'refine_ls_class', 'publ_manuscript_incl_extra', 'atom_type', 'model_site', 'audit_link', 'reflns_class', 'display_colour', 'valence_ref', 'journal_index', 'reflns_shell', 'publ_body', 'geom_contact', 'citation_author', 'valence_param', 'diffrn_refln', 'atom_type_scat', 'publ_contact_author', 'space_group_symop', 'diffrn_scale_group', 'geom_angle', 'cell_measurement_refln', 'geom_bond', 'chemical_conn_atom', 'reflns_scale', 'chemical_conn_bond', 'geom_torsion', 'exptl_crystal_face', 'citation', 'refln', 'citation_editor', 'audit_contact_author', 'audit_author', 'atom_site', 'diffrn_reflns_class', 'space_group_generator'] 286s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 286s Expansion cat/obj values: {('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12']} 286s Keys for categories{'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'publ_author': [['_publ_author.name']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'refine_ls_class': [['_refine_ls_class.code']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'model_site': [['_model_site.label', '_model_site.symop']], 'audit_link': [['_audit_link.block_code']], 'reflns_class': [['_reflns_class.code']], 'display_colour': [['_display_colour.hue']], 'valence_ref': [['_valence_ref.id']], 'journal_index': [['_journal_index.id']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'publ_body': [['_publ_body.label']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'valence_param': [['_valence_param.id']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'publ_contact_author': [['_publ_contact_author.name']], 'space_group_symop': [['_space_group_symop.id']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'reflns_scale': [['_reflns_scale.group_code']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'citation': [['_citation.id']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'audit_contact_author': [['_audit_contact_author.name']], 'audit_author': [['_audit_author.name']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'space_group_generator': [['_space_group_generator.key']]} 286s Doing full dictionary initialisation 286s Target id: _diffrn_orient_matrix.ubij 286s Found explicit loop category alias: o for diffrn_orient_matrix 286s Target id: _space_group_symop.r 286s Target id: _refln.sin_theta_over_lambda 286s Found explicit loop category alias: r for refln 286s Target id: _cell.atomic_mass 286s Target id: _cell.metric_tensor 286s Found explicit loop category alias: c for cell 286s Target id: _geom_hbond.distance_da 286s Found explicit loop category alias: g for geom_hbond 286s Found category used as item tag: subscribing 286s Set sub_subject to atom_site 286s Found category used as item tag: subscribing 286s Set sub_subject to atom_site 286s Target id: _display_colour.rgb 286s Found explicit loop category alias: c for display_colour 286s Target id: _atom_site.cartn_xyz 286s Found explicit loop category alias: a for atom_site 286s Target id: _atom_site_aniso.matrix_u 286s Found explicit loop category alias: a for atom_site_aniso 286s Target id: _refln.form_factor_table 286s Found explicit loop category alias: r for refln 286s Target id: _exptl_crystal.density_diffrn 286s Target id: _refine_ls.f_calc_precision 286s Target id: _atom_type_scat.dispersion 286s Found explicit loop category alias: s for atom_type_scat 286s Target id: _refine_diff.density_rms 286s Target id: _refln.a_calc 286s Target id: _refln.f_meas 286s Target id: _model_site.adp_matrix_beta 286s Found explicit loop category alias: m for model_site 286s Set sub_subject to atom_site 286s Set sub_subject to space_group_symop 286s Target id: _refln.f_meas_su 286s Target id: _space_group_symop.seitz_matrix 286s Target id: _refine_ls.r_factor_all 286s Target id: _atom_type_scat.cromer_mann_coeffs 286s Found explicit loop category alias: t for atom_type_scat 286s Target id: _geom_contact.distance 286s Found explicit loop category alias: c for geom_contact 286s Found category used as item tag: subscribing 286s Set sub_subject to atom_site 286s Target id: _atom_sites_cartn_transform.mat_11 286s Target id: atom_type 286s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 286s typelist = list() 286s __pyallitems = {'_atom_site.Cartn_y_su', '_atom_site.disorder_assembly', '_atom_site_aniso.B_23_su', '_atom_site.fract_y', '_atom_site_aniso.B_22', '_atom_site.calc_flag', '_atom_site.label_component_6', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_12', '_atom_site.Cartn_x_su', '_atom_site.refinement_flags_occupancy', '_atom_site.Cartn_z', '_atom_site.Cartn_x', '_atom_site.Cartn_y', '_atom_site_aniso.U_13_su', '_atom_site.U_iso_or_equiv', '_atom_site.type_symbol', '_atom_site.calc_attached_atom', '_atom_site.label', '_atom_site.Wyckoff_symbol', '_atom_site.constraints', '_atom_site.chemical_conn_number', '_atom_site.occupancy_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_23', '_atom_site_aniso.U_23_su', '_atom_site_aniso.matrix_B', '_atom_site.fract_x', '_atom_site_aniso.ratio', '_atom_site.fract_xyz', '_atom_site.tensor_beta', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.B_12_su', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22', '_atom_site.description', '_atom_site.fract_y_su', '_atom_site.fract_z_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_11_su', '_atom_site.label_component_2', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_11_su', '_atom_site.restraints', '_atom_site_aniso.U_11', '_atom_site_aniso.U_12_su', '_atom_site.adp_type', '_atom_site_aniso.B_22_su', '_atom_site.occupancy', '_atom_site_aniso.B_13', '_atom_site.label_component_1', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_12', '_atom_site.label_component_4', '_atom_site.disorder_group', '_atom_site.refinement_flags', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_23', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.B_33_su', '_atom_site.fract_x_su', '_atom_site.site_symmetry_order', '_atom_site.B_iso_or_equiv', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_11', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_13', '_atom_site.label_component_3', '_atom_site_aniso.B_33', '_atom_site.fract_z', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_0', '_atom_site_aniso.U_22_su', '_atom_site.label_component_5', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Cartn_z_su', '_atom_site.attached_hydrogens'} 286s print('names in cat = %s' % repr(__pyallitems)) 286s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 286s print('names in cat -> %s' % repr(__pycitems)) 286s if len(__pycitems)==0: 286s __pydummy = ciffile['_atom_site.label'] 286s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 286s print('After category creation, names in cat ->' + repr(__pycitems)) 286s 286s __loop_range1 = range(len(ciffile[__pycitems[0]])) 286s for __pi1 in __loop_range1: 286s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 286s if type not in typelist: 286s typelist = drel_runtime.aug_append(typelist,type) 286s 286s 286s 286s for type in copy(typelist): 286s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 286s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 286s 286s 286s 286s Target id: _cell.volume 286s Found explicit loop category alias: c for cell 286s Target id: model_site 286s Found category used as item tag: subscribing 286s Set sub_subject to atom_type 286s Found category used as item tag: subscribing 286s Set sub_subject to atom_type 286s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 286s atomlist = list() 286s __pyallitems = {'_atom_site.Cartn_y_su', '_atom_site.disorder_assembly', '_atom_site_aniso.B_23_su', '_atom_site.fract_y', '_atom_site_aniso.B_22', '_atom_site.calc_flag', '_atom_site.label_component_6', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_12', '_atom_site.Cartn_x_su', '_atom_site.refinement_flags_occupancy', '_atom_site.Cartn_z', '_atom_site.Cartn_x', '_atom_site.Cartn_y', '_atom_site_aniso.U_13_su', '_atom_site.U_iso_or_equiv', '_atom_site.type_symbol', '_atom_site.calc_attached_atom', '_atom_site.label', '_atom_site.Wyckoff_symbol', '_atom_site.constraints', '_atom_site.chemical_conn_number', '_atom_site.occupancy_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_23', '_atom_site_aniso.U_23_su', '_atom_site_aniso.matrix_B', '_atom_site.fract_x', '_atom_site_aniso.ratio', '_atom_site.fract_xyz', '_atom_site.tensor_beta', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.B_12_su', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22', '_atom_site.description', '_atom_site.fract_y_su', '_atom_site.fract_z_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_11_su', '_atom_site.label_component_2', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_11_su', '_atom_site.restraints', '_atom_site_aniso.U_11', '_atom_site_aniso.U_12_su', '_atom_site.adp_type', '_atom_site_aniso.B_22_su', '_atom_site.occupancy', '_atom_site_aniso.B_13', '_atom_site.label_component_1', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_12', '_atom_site.label_component_4', '_atom_site.disorder_group', '_atom_site.refinement_flags', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_23', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.B_33_su', '_atom_site.fract_x_su', '_atom_site.site_symmetry_order', '_atom_site.B_iso_or_equiv', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_11', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_13', '_atom_site.label_component_3', '_atom_site_aniso.B_33', '_atom_site.fract_z', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_0', '_atom_site_aniso.U_22_su', '_atom_site.label_component_5', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Cartn_z_su', '_atom_site.attached_hydrogens'} 286s print('names in cat = %s' % repr(__pyallitems)) 286s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 286s print('names in cat -> %s' % repr(__pycitems)) 286s if len(__pycitems)==0: 286s __pydummy = ciffile['_atom_site.label'] 286s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 286s print('After category creation, names in cat ->' + repr(__pycitems)) 286s 286s __loop_range1 = range(len(ciffile[__pycitems[0]])) 286s for __pi1 in __loop_range1: 286s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 286s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 286s 286s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 286s 286s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 286s 286s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 286s 286s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 286s 286s 286s molelist = list() 286s dmin = ciffile['_geom.bond_distance_min'] 286s m = 0 286s n = 0 286s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 286s if m1!=0: 286s continue 286s 286s m = drel_runtime.aug_add(m,1) 286s 286s n = drel_runtime.aug_add(n,1) 286s 286s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 286s 286s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 286s 286s while True: 286s connect = "no" 286s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 286s if m2!=m: 286s continue 286s 286s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 286s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 286s __pyallitems = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 286s print('names in cat = %s' % repr(__pyallitems)) 286s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 286s print('names in cat -> %s' % repr(__pycitems)) 286s if len(__pycitems)==0: 286s __pydummy = ciffile['_space_group_symop.id'] 286s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 286s print('After category creation, names in cat ->' + repr(__pycitems)) 286s 286s __loop_range2 = range(len(ciffile[__pycitems[0]])) 286s for ns in __loop_range2: 286s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 286s bxyz,tran = Closest( axyz,a2,ciffile) 286s 286s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 286s 286s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 286s 286s if d>dmin and d %s' % repr(__pycitems)) 287s if len(__pycitems)==0: 287s __pydummy = ciffile['_model_site.label'] 287s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 287s print('After category creation, names in cat ->' + repr(__pycitems)) 287s 287s __loop_range1 = range(len(ciffile[__pycitems[0]])) 287s for __pi1 in __loop_range1: 287s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 287s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 287s 287s __pyallitems = {'_model_site.index', '_model_site.type_symbol', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.radius_contact', '_model_site.adp_matrix_beta'} 287s print('names in cat = %s' % repr(__pyallitems)) 287s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 287s print('names in cat -> %s' % repr(__pycitems)) 287s if len(__pycitems)==0: 287s __pydummy = ciffile['_model_site.label'] 287s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 287s print('After category creation, names in cat ->' + repr(__pycitems)) 287s 287s __loop_range2 = range(len(ciffile[__pycitems[0]])) 287s for __pi2 in __loop_range2: 287s if ciffile["_model_site.symop"][__pi2]!='1_555': 287s continue 287s 287s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 287s 287s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 287s 287s label = ciffile["_model_site.label"][__pi2] 287s 287s __pyallitems = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 287s print('names in cat = %s' % repr(__pyallitems)) 287s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 287s print('names in cat -> %s' % repr(__pycitems)) 287s if len(__pycitems)==0: 287s __pydummy = ciffile['_space_group_symop.id'] 287s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 287s print('After category creation, names in cat ->' + repr(__pycitems)) 287s 287s __loop_range3 = range(len(ciffile[__pycitems[0]])) 287s for ns in __loop_range3: 287s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) 287s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 287s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 287s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 287s tran = list( StarList([i,j,k])) 287s bxyz = drel_runtime.drel_add(axyz,tran) 287s 287s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 287s 287s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 287s 287s if dradc: 287s continue 287s 287s 287s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 287s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 287s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 287s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 287s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 287s 287s 287s 287s 287s 287s 287s 287s 287s 287s 287s 287s 287s Target id: _exptl_crystal.f_000 287s Target id: _geom_hbond.angle_dha 287s Found explicit loop category alias: a for geom_hbond 287s Found category used as item tag: subscribing 287s Set sub_subject to atom_site 287s Target id: _atom_sites_cartn_transform.mat_23 287s Target id: _atom_type.key 287s Target id: _refln.a_meas 287s Target id: _refln.f_calc 287s Target id: _cell.reciprocal_angle_alpha 287s Found explicit loop category alias: c for cell 287s Target id: _refine_diff.density_min 287s Target id: _refln.f_squared_meas 287s Target id: _cell.reciprocal_vector_c 287s Found explicit loop category alias: c for cell 287s Target id: _cell.vector_b 287s Target id: _cell.reciprocal_orthogonal_matrix 287s Target id: _atom_type_scat.dispersion_imag 287s Found explicit loop category alias: q for atom_type_scat 287s Target id: _refln.b_meas 287s Target id: _atom_site.type_symbol 287s Target id: _refln.f_squared_calc 287s Target id: _atom_site.fract_xyz 287s Found explicit loop category alias: a for atom_site 287s Target id: _cell.reciprocal_length_c 287s Target id: _atom_site.tensor_beta 287s Found explicit loop category alias: a for atom_site 287s Target id: _model_site.radius_contact 287s Found explicit loop category alias: m for model_site 287s Found category used as item tag: subscribing 287s Set sub_subject to atom_type 287s Target id: _space_group.crystal_system 287s Target id: _space_group_symop.t 287s Target id: _cell.orthogonal_matrix 287s Found explicit loop category alias: c for cell 287s Target id: _reflns.limit_min 287s Found explicit loop category alias: t for reflns 287s Target id: _cell.reciprocal_metric_tensor 287s Found explicit loop category alias: c for cell 287s Target id: _exptl_crystal_face.hkl 287s Found explicit loop category alias: f for exptl_crystal_face 287s Target id: _atom_sites_fract_transform.matrix 287s Found explicit loop category alias: a for atom_sites_fract_transform 287s Target id: _atom_sites_fract_transform.vector 287s Found explicit loop category alias: t for atom_sites_fract_transform 287s Target id: _cell.reciprocal_angle_beta 287s Found explicit loop category alias: c for cell 287s Target id: _refln.d_spacing 287s Target id: _space_group_symop.id 287s Target id: _refln.intensity_calc 287s Target id: _atom_sites_cartn_transform.mat_12 287s Target id: _refln.phase_calc 287s Target id: geom_angle 287s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 287s dmin = ciffile['_geom.bond_distance_min'] 287s __pyallitems = {'_model_site.index', '_model_site.type_symbol', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.radius_contact', '_model_site.adp_matrix_beta'} 287s print('names in cat = %s' % repr(__pyallitems)) 287s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 287s print('names in cat -> %s' % repr(__pycitems)) 287s if len(__pycitems)==0: 287s __pydummy = ciffile['_model_site.label'] 287s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 287s print('After category creation, names in cat ->' + repr(__pycitems)) 287s 287s __loop_range1 = range(len(ciffile[__pycitems[0]])) 287s for i in __loop_range1: 287s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 287s __pyallitems = {'_model_site.index', '_model_site.type_symbol', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.radius_contact', '_model_site.adp_matrix_beta'} 287s print('names in cat = %s' % repr(__pyallitems)) 287s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 287s print('names in cat -> %s' % repr(__pycitems)) 287s if len(__pycitems)==0: 287s __pydummy = ciffile['_model_site.label'] 287s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 287s print('After category creation, names in cat ->' + repr(__pycitems)) 287s 287s __loop_range2 = range(len(ciffile[__pycitems[0]])) 287s for j in __loop_range2: 287s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 287s continue 287s 287s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 287s 287s d1 = numpy.linalg.norm( v1) 287s 287s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 287s continue 287s 287s 287s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 287s 287s __pyallitems = {'_model_site.index', '_model_site.type_symbol', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.radius_contact', '_model_site.adp_matrix_beta'} 287s print('names in cat = %s' % repr(__pyallitems)) 287s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 287s print('names in cat -> %s' % repr(__pycitems)) 287s if len(__pycitems)==0: 287s __pydummy = ciffile['_model_site.label'] 287s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 287s print('After category creation, names in cat ->' + repr(__pycitems)) 287s 287s __loop_range3 = range(len(ciffile[__pycitems[0]])) 287s __loop_range3 = [a for a in __loop_range3 if a > j] 287s for k in __loop_range3: 287s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 287s continue 287s 287s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 287s 287s d2 = numpy.linalg.norm( v2) 287s 287s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 287s continue 287s 287s 287s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 287s 287s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 287s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 287s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 287s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 287s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 287s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 287s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 287s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 287s 287s 287s 287s 287s 287s 287s 287s 287s Target id: _diffrn_reflns_transf_matrix.tij 287s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 287s Target id: _atom_site_aniso.matrix_b 287s Found explicit loop category alias: a for atom_site_aniso 287s Target id: _atom_type_scat.hi_ang_fox_coeffs 287s Found explicit loop category alias: t for atom_type_scat 287s Target id: _atom_type.number_in_cell 287s Found explicit loop category alias: t for atom_type 287s Target id: _geom_hbond.distance_ha 287s Found explicit loop category alias: g for geom_hbond 287s Found category used as item tag: subscribing 287s Set sub_subject to atom_site 287s Found category used as item tag: subscribing 287s Set sub_subject to atom_site 287s Target id: geom_bond 287s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 287s dmin = ciffile['_geom.bond_distance_min'] 287s __pyallitems = {'_model_site.index', '_model_site.type_symbol', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.radius_contact', '_model_site.adp_matrix_beta'} 287s print('names in cat = %s' % repr(__pyallitems)) 287s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 287s print('names in cat -> %s' % repr(__pycitems)) 287s if len(__pycitems)==0: 287s __pydummy = ciffile['_model_site.label'] 287s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 287s print('After category creation, names in cat ->' + repr(__pycitems)) 287s 287s __loop_range1 = range(len(ciffile[__pycitems[0]])) 287s for i in __loop_range1: 287s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 287s __pyallitems = {'_model_site.index', '_model_site.type_symbol', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.radius_contact', '_model_site.adp_matrix_beta'} 287s print('names in cat = %s' % repr(__pyallitems)) 287s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 287s print('names in cat -> %s' % repr(__pycitems)) 287s if len(__pycitems)==0: 287s __pydummy = ciffile['_model_site.label'] 287s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 287s print('After category creation, names in cat ->' + repr(__pycitems)) 287s 287s __loop_range2 = range(len(ciffile[__pycitems[0]])) 287s for j in __loop_range2: 287s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 287s continue 287s 287s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 287s 287s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 287s continue 287s 287s 287s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 287s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 287s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 287s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 287s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 287s 287s 287s 287s 287s 287s 287s Target id: _model_site.cartn_xyz 287s Found explicit loop category alias: m for model_site 287s Target id: _exptl_crystal.colour 287s Target id: _space_group_symop.rt 287s Target id: _cell.reciprocal_angle_gamma 287s Found explicit loop category alias: c for cell 287s Target id: _atom_sites_cartn_transform.mat_22 287s Target id: _atom_sites_cartn_transform.mat_21 287s Target id: _space_group.multiplicity 287s Target id: _cell.reciprocal_vector_a 287s Found explicit loop category alias: c for cell 287s Target id: geom_torsion 287s Syntax error at position 1410, line 167083 token =, value = 287s Surrounding text: .atom_site_label_1 = m1.label 287s .atom_site_label_2 *= m2.label 287s .atom_site_label_3 = m3.label 287s 287s Syntax error in method for geom_torsion; leaving as is 287s ("", 'SyntaxError()') 287s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 287s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 287s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 287s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 287s ~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 287s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 287s tok = call_errorfunc(self.errorfunc, errtoken, self) 287s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 287s r = errorfunc(token) 287s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 287s raise SyntaxError 287s None 287s Target id: _atom_sites_cartn_transform.mat_32 287s Target id: _diffrn_standard_refln.hkl 287s Found explicit loop category alias: d for diffrn_standard_refln 287s Target id: _refln.b_calc 287s Target id: _cell_measurement_refln.hkl 287s Found explicit loop category alias: c for cell_measurement_refln 287s Target id: _atom_type.radius_contact 287s Target id: _cell.reciprocal_length_a 287s Target id: _model_site.adp_eigen_system 287s Target id: _atom_type_scat.dispersion_real 287s Found explicit loop category alias: q for atom_type_scat 287s Target id: _model_site.radius_bond 287s Found explicit loop category alias: m for model_site 287s Found category used as item tag: subscribing 287s Set sub_subject to atom_type 287s Target id: _model_site.fract_xyz 287s Found explicit loop category alias: m for model_site 287s Found category used as item tag: subscribing 287s Set sub_subject to atom_site 287s Target id: _diffrn_orient_refln.hkl 287s Found explicit loop category alias: a for diffrn_orient_refln 287s Target id: _geom_bond.distance 287s Found explicit loop category alias: b for geom_bond 287s Found category used as item tag: subscribing 287s Set sub_subject to atom_site 287s Target id: _atom_sites_cartn_transform.mat_13 287s Target id: _refine_diff.density_max 287s Target id: _reflns.limit_max 287s Found explicit loop category alias: t for reflns 287s Target id: _cell.convert_uij_to_betaij 287s Found explicit loop category alias: c for cell 287s Target id: _refln.f_squared_meas_su 287s Target id: _atom_site_aniso.type_symbol 287s Target id: _geom_angle.value 287s Found explicit loop category alias: a for geom_angle 287s Found category used as item tag: subscribing 287s Set sub_subject to atom_site 287s Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] 287s Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] 287s Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 287s Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] 287s Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] 287s Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"] 287s Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] 287s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 287s def SymKey (s,ciffile): 287s if s=='.': 287s n = 1 287s 287s else: 287s n = int( s[0]) 287s 287s SymKey = n 287s 287s 287s return SymKey 287s 287s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 287s def Closest (v,w,ciffile): 287s d = numpy.subtract(v,w) 287s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 287s 287s Closest = list( [drel_runtime.drel_add(v,t),t]) 287s 287s 287s return Closest 287s 287s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 287s def AtomType (s,ciffile): 287s m = len( s) 287s n = 1 287s 287s if m>1 and s[1] not in '0123456789': 287s n = 2 287s 287s 287s if m>2 and s[2] in '+-': 287s n = 3 287s 287s 287s if m>3 and s[3] in '+-': 287s n = 4 287s 287s 287s AtomType = s[0:n] 287s 287s 287s return AtomType 287s 287s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 287s def SeitzFromJones (j,ciffile): 287s joneschrs = "123456xyz/,+- " 287s s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') 287s 287s axis = 0 287s 287s sign = 1 287s 287s inum = 0 287s 287s for i in range(0,numpy.subtract(len( j),1)+1,1): 287s c = j[i] 287s if c not in joneschrs: 287s print( 'illegal char in symmetry xyz') 287s 287s 287s if c==' ': 287s continue 287s 287s 287s if c==',': 287s axis = drel_runtime.aug_add(axis,1) 287s inum = 0 287s 287s sign = 1 287s 287s 287s elif c=='+': 287s sign = drel_runtime.drel_dot(+1,1) 287s 287s elif c=='-': 287s sign = drel_runtime.drel_dot(-1,1) 287s 287s elif c=='x': 287s s[axis,0] = sign 287s 287s elif c=='y': 287s s[axis,1] = sign 287s 287s elif c=='z': 287s s[axis,2] = sign 287s 287s else: 287s if inum==0: 287s m = int( c) 287s 287s if inum==1 and c!='/': 287s print( 'illegal num in symmetry xyz') 287s 287s 287s if inum==2: 287s n = int( c) 287s if n==5: 287s print( 'illegal translation in symmetry xyz') 287s 287s 287s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 287s 287s sign = 1 287s 287s 287s 287s inum = drel_runtime.aug_add(inum,1) 287s 287s 287s 287s 287s 287s SeitzFromJones = s 287s 287s 287s return SeitzFromJones 288s . 288s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 288s def Symop (n,t,ciffile): 288s d = drel_runtime.drel_add(t,5) 288s Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) 288s 288s 288s return Symop 288s 288s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 288s def SymLat (s,ciffile): 288s if s[0]==' ': 288s v = StarList([5,5,5]) 288s 288s else: 288s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 288s 288s SymLat = numpy.subtract(v,5) 288s 288s 288s return SymLat 288s 288s Set sub_subject to space_group_symop 288s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 288s def SymEquiv (c,x,ciffile): 288s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 288s SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) 288s 288s 288s return SymEquiv 288s 288s CIF_CORE3.0.06 is a DDLm dictionary 288s Import mode All applied to following frames 288s ['_diffrn_refln.counts_bg_1', '_atom_site_aniso.u_33', '_geom_hbond.atom_site_label_d', '_diffrn_orient_matrix.ub_22', '_atom_site.label_component_6', '_diffrn_standard_refln.index_k', '_atom_site_aniso.b_13', '_atom_type.element_symbol', '_geom_contact.atom_site_label_2', '_diffrn_orient_refln.angle_omega', '_reflns.limit_h_min', '_reflns.limit_l_min', '_exptl_crystal_face.diffr_kappa', '_atom_type_scat.hi_ang_fox_c2', '_diffrn_orient_matrix.ub_31', '_atom_site.cartn_x_su', '_geom_torsion.site_symmetry_4', '_atom_site_aniso.u_33_su', '_atom_type_scat.cromer_mann_b2', '_diffrn_orient_refln.angle_kappa', '_diffrn_refln.counts_total', '_atom_site_aniso.b_23_su', '_cell_measurement_refln.index_k', '_diffrn_reflns_transf_matrix.12', '_diffrn_orient_refln.angle_chi', '_atom_site.cartn_y_su', '_cell.length_a', '_diffrn_refln.index_k', '_atom_site_aniso.u_23_su', '_diffrn_orient_matrix.ub_32', '_diffrn_refln.angle_psi', '_atom_site.label_component_4', '_cell_measurement_refln.index_h', '_atom_site_aniso.b_22', '_cell.angle_gamma_su', '_cell_measurement_refln.index_l', '_geom_torsion.atom_site_label_2', '_exptl_crystal_face.diffr_chi', '_geom_angle.site_symmetry_3', '_diffrn_refln.index_h', '_exptl_crystal_face.diffr_psi', '_geom_angle.site_symmetry_1', '_atom_sites_cartn_transform.vec_2', '_cell.angle_beta', '_atom_sites_fract_transform.mat_22', '_atom_site_aniso.b_11_su', '_atom_sites_fract_transform.mat_13', '_reflns.limit_k_min', '_diffrn_reflns_transf_matrix.13', '_geom_bond.atom_site_label_1', '_diffrn_refln.counts_bg_2', '_diffrn_reflns.limit_l_min', '_atom_site_aniso.u_11', '_atom_sites_cartn_transform.mat_11', '_diffrn_orient_matrix.ub_13', '_diffrn_reflns.limit_l_max', '_atom_sites_fract_transform.mat_11', '_display_colour.blue', '_refln.index_l', '_diffrn_orient_refln.angle_psi', '_atom_sites_fract_transform.mat_23', '_atom_type.atomic_mass', '_atom_sites_fract_transform.mat_31', '_geom_angle.atom_site_label_3', '_atom_site_aniso.b_33', '_atom_site_aniso.b_11', '_diffrn_reflns_transf_matrix.11', '_geom_bond.site_symmetry_1', '_atom_site.fract_y_su', '_geom_torsion.atom_site_label_4', '_reflns.limit_l_max', '_atom_site.fract_z_su', '_diffrn_refln.counts_peak', '_space_group.name_h-m_ref', '_atom_site.label_component_2', '_cell.angle_beta_su', '_atom_site_aniso.u_23', '_geom_torsion.site_symmetry_2', '_diffrn_orient_refln.index_l', '_atom_sites_cartn_transform.mat_33', '_geom_torsion.atom_site_label_3', '_atom_site.label_component_1', '_atom_sites_cartn_transform.mat_31', '_geom_angle.atom_site_label_1', '_diffrn_orient_refln.index_k', '_atom_sites_fract_transform.mat_33', '_atom_site_aniso.u_11_su', '_atom_sites_cartn_transform.mat_23', '_cell.length_b_su', '_exptl_crystal_appearance.hue', '_atom_site.label_component_3', '_geom_bond.atom_site_label_2', '_atom_site.fract_z', '_cell.angle_alpha_su', '_diffrn_orient_matrix.ub_11', '_atom_sites_fract_transform.vec_3', '_display_colour.red', '_diffrn_reflns_transf_matrix.31', '_atom_site.fract_y', '_atom_site_aniso.b_13_su', '_geom_torsion.site_symmetry_3', '_diffrn_reflns.limit_h_min', '_diffrn_standard_refln.index_h', '_cell.angle_gamma', '_atom_site_aniso.u_13_su', '_atom_type_scat.hi_ang_fox_c1', '_diffrn_reflns_transf_matrix.22', '_atom_site.label', '_atom_type.electron_count', '_atom_type_scat.cromer_mann_c', '_diffrn_orient_refln.index_h', '_model_site.symop', '_atom_site_aniso.u_22', '_geom_angle.site_symmetry_2', '_atom_site.fract_x', '_atom_type.atomic_number', '_diffrn_orient_matrix.ub_23', '_atom_site.cartn_z', '_atom_sites_fract_transform.mat_12', '_diffrn_orient_matrix.ub_12', '_atom_type_scat.cromer_mann_b1', '_geom_hbond.site_symmetry_h', '_atom_type.display_colour', '_atom_site_aniso.b_12_su', '_diffrn_refln.angle_phi', '_diffrn_refln.angle_theta', '_reflns.limit_h_max', '_geom_torsion.atom_site_label_1', '_atom_type_scat.hi_ang_fox_c0', '_diffrn_source.target', '_geom_torsion.site_symmetry_1', '_geom_hbond.atom_site_label_h', '_diffrn_reflns_transf_matrix.23', '_atom_type_scat.dispersion_imag_mo', '_diffrn_orient_matrix.ub_33', '_atom_site_aniso.b_23', '_exptl_crystal_face.index_h', '_refln.index_k', '_diffrn_refln.counts_net', '_diffrn_orient_matrix.ub_21', '_atom_site.cartn_x', '_atom_sites_cartn_transform.vec_1', '_cell.angle_alpha', '_atom_type_scat.cromer_mann_b4', '_atom_site.fract_x_su', '_geom_hbond.site_symmetry_d', '_atom_sites_cartn_transform.mat_12', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.cromer_mann_a3', '_cell.length_c', '_reflns.limit_k_max', '_exptl_crystal_face.index_k', '_diffrn_reflns_transf_matrix.21', '_diffrn_refln.angle_kappa', '_atom_site_aniso.b_22_su', '_diffrn_orient_refln.angle_theta', '_cell.length_a_su', '_atom_site_aniso.u_12_su', '_atom_type_scat.cromer_mann_a2', '_geom_contact.site_symmetry_1', '_atom_sites_cartn_transform.vec_3', '_atom_type.radius_bond', '_atom_sites_cartn_transform.mat_22', '_atom_site.cartn_y', '_atom_sites_cartn_transform.mat_21', '_atom_type_scat.dispersion_real_cu', '_atom_sites_fract_transform.mat_32', '_geom_contact.atom_site_label_1', '_geom_hbond.site_symmetry_a', '_atom_site_aniso.b_33_su', '_diffrn_refln.angle_chi', '_atom_sites_cartn_transform.mat_32', '_atom_sites_fract_transform.vec_1', '_cell.length_b', '_atom_site.cartn_z_su', '_atom_type_scat.cromer_mann_b3', '_atom_site_aniso.u_13', '_diffrn_refln.index_l', '_diffrn_reflns_transf_matrix.32', '_atom_site_aniso.b_12', '_atom_sites_fract_transform.vec_2', '_atom_type_scat.hi_ang_fox_c3', '_diffrn_orient_refln.angle_phi', '_geom_contact.site_symmetry_2', '_atom_type_scat.cromer_mann_a1', '_diffrn_reflns.limit_k_min', '_display_colour.green', '_refln.index_h', '_atom_type_scat.dispersion_real_mo', '_diffrn_reflns.limit_h_max', '_geom_hbond.atom_site_label_a', '_diffrn_standard_refln.index_l', '_diffrn_refln.angle_omega', '_exptl_crystal_face.diffr_phi', '_atom_sites_cartn_transform.mat_13', '_exptl_crystal_face.index_l', '_model_site.display_colour', '_atom_site_aniso.u_22_su', '_cell.length_c_su', '_diffrn_reflns.limit_k_max', '_space_group.name_schoenflies', '_atom_type_scat.cromer_mann_a4', '_atom_site.label_component_0', '_atom_site.label_component_5', '_atom_site_aniso.u_12', '_geom_bond.site_symmetry_2', '_display_colour.hue', '_diffrn_reflns_transf_matrix.33', '_atom_sites_fract_transform.mat_21'] 288s TEMPL_ATTR1.4.08 is a DDLm dictionary 288s Import mode All applied to following frames 288s [] 288s Loopable cats:[] 288s Expansion list:{} 288s Expansion cat/obj values: {} 288s Keys for categories{} 288s Added file:///tmp/autopkgtest.Sdh1QQ/build.422/src/dictionaries/templ_attr.cif to cached dictionaries 288s COM_VAL1.4.05 is a DDLm dictionary 288s Import mode All applied to following frames 288s [] 288s Loopable cats:[] 288s Expansion list:{} 288s Expansion cat/obj values: {} 288s Keys for categories{} 288s Added file:///tmp/autopkgtest.Sdh1QQ/build.422/src/dictionaries/templ_enum.cif to cached dictionaries 288s Loopable cats:['diffrn_standard_refln', 'diffrn_radiation_wavelength', 'geom_hbond', 'diffrn_orient_refln', 'atom_site_aniso', 'space_group_wyckoff', 'publ_author', 'diffrn_attenuator', 'refine_ls_class', 'publ_manuscript_incl_extra', 'atom_type', 'model_site', 'audit_link', 'reflns_class', 'display_colour', 'valence_ref', 'journal_index', 'reflns_shell', 'publ_body', 'geom_contact', 'citation_author', 'valence_param', 'diffrn_refln', 'atom_type_scat', 'publ_contact_author', 'space_group_symop', 'diffrn_scale_group', 'geom_angle', 'cell_measurement_refln', 'geom_bond', 'chemical_conn_atom', 'reflns_scale', 'chemical_conn_bond', 'geom_torsion', 'exptl_crystal_face', 'citation', 'refln', 'citation_editor', 'audit_contact_author', 'audit_author', 'atom_site', 'diffrn_reflns_class', 'space_group_generator'] 288s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 288s Expansion cat/obj values: {('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12']} 288s Keys for categories{'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'publ_author': [['_publ_author.name']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'refine_ls_class': [['_refine_ls_class.code']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'model_site': [['_model_site.label', '_model_site.symop']], 'audit_link': [['_audit_link.block_code']], 'reflns_class': [['_reflns_class.code']], 'display_colour': [['_display_colour.hue']], 'valence_ref': [['_valence_ref.id']], 'journal_index': [['_journal_index.id']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'publ_body': [['_publ_body.label']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'valence_param': [['_valence_param.id']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'publ_contact_author': [['_publ_contact_author.name']], 'space_group_symop': [['_space_group_symop.id']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'reflns_scale': [['_reflns_scale.group_code']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'citation': [['_citation.id']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'audit_contact_author': [['_audit_contact_author.name']], 'audit_author': [['_audit_author.name']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'space_group_generator': [['_space_group_generator.key']]} 288s Doing full dictionary initialisation 288s Target id: _diffrn_orient_matrix.ubij 288s Found explicit loop category alias: o for diffrn_orient_matrix 288s Target id: _space_group_symop.r 288s Target id: _refln.sin_theta_over_lambda 288s Found explicit loop category alias: r for refln 288s Target id: _cell.atomic_mass 288s Target id: _cell.metric_tensor 288s Found explicit loop category alias: c for cell 288s Target id: _geom_hbond.distance_da 288s Found explicit loop category alias: g for geom_hbond 288s Found category used as item tag: subscribing 288s Set sub_subject to atom_site 288s Found category used as item tag: subscribing 288s Set sub_subject to atom_site 288s Target id: _display_colour.rgb 288s Found explicit loop category alias: c for display_colour 288s Target id: _atom_site.cartn_xyz 288s Found explicit loop category alias: a for atom_site 288s Target id: _atom_site_aniso.matrix_u 288s Found explicit loop category alias: a for atom_site_aniso 288s Target id: _refln.form_factor_table 288s Found explicit loop category alias: r for refln 288s Target id: _exptl_crystal.density_diffrn 288s Target id: _refine_ls.f_calc_precision 288s Target id: _atom_type_scat.dispersion 288s Found explicit loop category alias: s for atom_type_scat 288s Target id: _refine_diff.density_rms 288s Target id: _refln.a_calc 288s Target id: _refln.f_meas 288s Target id: _model_site.adp_matrix_beta 288s Found explicit loop category alias: m for model_site 288s Set sub_subject to atom_site 288s Set sub_subject to space_group_symop 288s Target id: _refln.f_meas_su 288s Target id: _space_group_symop.seitz_matrix 288s Target id: _refine_ls.r_factor_all 288s Target id: _atom_type_scat.cromer_mann_coeffs 288s Found explicit loop category alias: t for atom_type_scat 288s Target id: _geom_contact.distance 288s Found explicit loop category alias: c for geom_contact 288s Found category used as item tag: subscribing 288s Set sub_subject to atom_site 288s Target id: _atom_sites_cartn_transform.mat_11 288s Target id: atom_type 288s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 288s typelist = list() 288s __pyallitems = {'_atom_site.Cartn_y_su', '_atom_site.disorder_assembly', '_atom_site_aniso.B_23_su', '_atom_site.fract_y', '_atom_site_aniso.B_22', '_atom_site.calc_flag', '_atom_site.label_component_6', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_12', '_atom_site.Cartn_x_su', '_atom_site.refinement_flags_occupancy', '_atom_site.Cartn_z', '_atom_site.Cartn_x', '_atom_site.Cartn_y', '_atom_site_aniso.U_13_su', '_atom_site.U_iso_or_equiv', '_atom_site.type_symbol', '_atom_site.calc_attached_atom', '_atom_site.label', '_atom_site.Wyckoff_symbol', '_atom_site.constraints', '_atom_site.chemical_conn_number', '_atom_site.occupancy_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_23', '_atom_site_aniso.U_23_su', '_atom_site_aniso.matrix_B', '_atom_site.fract_x', '_atom_site_aniso.ratio', '_atom_site.fract_xyz', '_atom_site.tensor_beta', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.B_12_su', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22', '_atom_site.description', '_atom_site.fract_y_su', '_atom_site.fract_z_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_11_su', '_atom_site.label_component_2', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_11_su', '_atom_site.restraints', '_atom_site_aniso.U_11', '_atom_site_aniso.U_12_su', '_atom_site.adp_type', '_atom_site_aniso.B_22_su', '_atom_site.occupancy', '_atom_site_aniso.B_13', '_atom_site.label_component_1', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_12', '_atom_site.label_component_4', '_atom_site.disorder_group', '_atom_site.refinement_flags', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_23', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.B_33_su', '_atom_site.fract_x_su', '_atom_site.site_symmetry_order', '_atom_site.B_iso_or_equiv', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_11', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_13', '_atom_site.label_component_3', '_atom_site_aniso.B_33', '_atom_site.fract_z', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_0', '_atom_site_aniso.U_22_su', '_atom_site.label_component_5', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Cartn_z_su', '_atom_site.attached_hydrogens'} 288s print('names in cat = %s' % repr(__pyallitems)) 288s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 288s print('names in cat -> %s' % repr(__pycitems)) 288s if len(__pycitems)==0: 288s __pydummy = ciffile['_atom_site.label'] 288s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 288s print('After category creation, names in cat ->' + repr(__pycitems)) 288s 288s __loop_range1 = range(len(ciffile[__pycitems[0]])) 288s for __pi1 in __loop_range1: 288s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 288s if type not in typelist: 288s typelist = drel_runtime.aug_append(typelist,type) 288s 288s 288s 288s for type in copy(typelist): 288s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 288s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 288s 288s 288s 288s Target id: _cell.volume 288s Found explicit loop category alias: c for cell 288s Target id: model_site 288s Found category used as item tag: subscribing 288s Set sub_subject to atom_type 288s Found category used as item tag: subscribing 288s Set sub_subject to atom_type 288s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 288s atomlist = list() 288s __pyallitems = {'_atom_site.Cartn_y_su', '_atom_site.disorder_assembly', '_atom_site_aniso.B_23_su', '_atom_site.fract_y', '_atom_site_aniso.B_22', '_atom_site.calc_flag', '_atom_site.label_component_6', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_12', '_atom_site.Cartn_x_su', '_atom_site.refinement_flags_occupancy', '_atom_site.Cartn_z', '_atom_site.Cartn_x', '_atom_site.Cartn_y', '_atom_site_aniso.U_13_su', '_atom_site.U_iso_or_equiv', '_atom_site.type_symbol', '_atom_site.calc_attached_atom', '_atom_site.label', '_atom_site.Wyckoff_symbol', '_atom_site.constraints', '_atom_site.chemical_conn_number', '_atom_site.occupancy_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_23', '_atom_site_aniso.U_23_su', '_atom_site_aniso.matrix_B', '_atom_site.fract_x', '_atom_site_aniso.ratio', '_atom_site.fract_xyz', '_atom_site.tensor_beta', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.B_12_su', '_atom_site.refinement_flags_posn', '_atom_site_aniso.U_33', '_atom_site_aniso.U_22', '_atom_site.description', '_atom_site.fract_y_su', '_atom_site.fract_z_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_11_su', '_atom_site.label_component_2', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_11_su', '_atom_site.restraints', '_atom_site_aniso.U_11', '_atom_site_aniso.U_12_su', '_atom_site.adp_type', '_atom_site_aniso.B_22_su', '_atom_site.occupancy', '_atom_site_aniso.B_13', '_atom_site.label_component_1', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_12', '_atom_site.label_component_4', '_atom_site.disorder_group', '_atom_site.refinement_flags', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_23', '_atom_site.B_equiv_geom_mean', '_atom_site_aniso.B_33_su', '_atom_site.fract_x_su', '_atom_site.site_symmetry_order', '_atom_site.B_iso_or_equiv', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.B_11', '_atom_site.refinement_flags_adp', '_atom_site_aniso.U_13', '_atom_site.label_component_3', '_atom_site_aniso.B_33', '_atom_site.fract_z', '_atom_site.U_equiv_geom_mean', '_atom_site.label_component_0', '_atom_site_aniso.U_22_su', '_atom_site.label_component_5', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Cartn_z_su', '_atom_site.attached_hydrogens'} 288s print('names in cat = %s' % repr(__pyallitems)) 288s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 288s print('names in cat -> %s' % repr(__pycitems)) 288s if len(__pycitems)==0: 288s __pydummy = ciffile['_atom_site.label'] 288s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 288s print('After category creation, names in cat ->' + repr(__pycitems)) 288s 288s __loop_range1 = range(len(ciffile[__pycitems[0]])) 288s for __pi1 in __loop_range1: 288s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 288s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 288s 288s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 288s 288s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 288s 288s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 288s 288s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 288s 288s 288s molelist = list() 288s dmin = ciffile['_geom.bond_distance_min'] 288s m = 0 288s n = 0 288s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 288s if m1!=0: 288s continue 288s 288s m = drel_runtime.aug_add(m,1) 288s 288s n = drel_runtime.aug_add(n,1) 288s 288s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 288s 288s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 288s 288s while True: 288s connect = "no" 288s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 288s if m2!=m: 288s continue 288s 288s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 288s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 288s __pyallitems = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 288s print('names in cat = %s' % repr(__pyallitems)) 288s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 288s print('names in cat -> %s' % repr(__pycitems)) 288s if len(__pycitems)==0: 288s __pydummy = ciffile['_space_group_symop.id'] 288s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 288s print('After category creation, names in cat ->' + repr(__pycitems)) 288s 288s __loop_range2 = range(len(ciffile[__pycitems[0]])) 288s for ns in __loop_range2: 288s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 288s bxyz,tran = Closest( axyz,a2,ciffile) 288s 288s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 288s 288s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 288s 288s if d>dmin and d %s' % repr(__pycitems)) 289s if len(__pycitems)==0: 289s __pydummy = ciffile['_model_site.label'] 289s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 289s print('After category creation, names in cat ->' + repr(__pycitems)) 289s 289s __loop_range1 = range(len(ciffile[__pycitems[0]])) 289s for __pi1 in __loop_range1: 289s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 289s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 289s 289s __pyallitems = {'_model_site.index', '_model_site.type_symbol', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.radius_contact', '_model_site.adp_matrix_beta'} 289s print('names in cat = %s' % repr(__pyallitems)) 289s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 289s print('names in cat -> %s' % repr(__pycitems)) 289s if len(__pycitems)==0: 289s __pydummy = ciffile['_model_site.label'] 289s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 289s print('After category creation, names in cat ->' + repr(__pycitems)) 289s 289s __loop_range2 = range(len(ciffile[__pycitems[0]])) 289s for __pi2 in __loop_range2: 289s if ciffile["_model_site.symop"][__pi2]!='1_555': 289s continue 289s 289s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 289s 289s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 289s 289s label = ciffile["_model_site.label"][__pi2] 289s 289s __pyallitems = {'_space_group_symop.id', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.Seitz_matrix', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.R'} 289s print('names in cat = %s' % repr(__pyallitems)) 289s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 289s print('names in cat -> %s' % repr(__pycitems)) 289s if len(__pycitems)==0: 289s __pydummy = ciffile['_space_group_symop.id'] 289s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 289s print('After category creation, names in cat ->' + repr(__pycitems)) 289s 289s __loop_range3 = range(len(ciffile[__pycitems[0]])) 289s for ns in __loop_range3: 289s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) 289s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 289s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 289s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 289s tran = list( StarList([i,j,k])) 289s bxyz = drel_runtime.drel_add(axyz,tran) 289s 289s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 289s 289s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 289s 289s if dradc: 289s continue 289s 289s 289s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 289s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 289s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 289s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 289s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 289s 289s 289s 289s 289s 289s 289s 289s 289s 289s 289s 289s 289s Target id: _exptl_crystal.f_000 289s Target id: _geom_hbond.angle_dha 289s Found explicit loop category alias: a for geom_hbond 289s Found category used as item tag: subscribing 289s Set sub_subject to atom_site 289s Target id: _atom_sites_cartn_transform.mat_23 289s Target id: _atom_type.key 289s Target id: _refln.a_meas 289s Target id: _refln.f_calc 289s Target id: _cell.reciprocal_angle_alpha 289s Found explicit loop category alias: c for cell 289s Target id: _refine_diff.density_min 289s Target id: _refln.f_squared_meas 289s Target id: _cell.reciprocal_vector_c 289s Found explicit loop category alias: c for cell 289s Target id: _cell.vector_b 289s Target id: _cell.reciprocal_orthogonal_matrix 289s Target id: _atom_type_scat.dispersion_imag 289s Found explicit loop category alias: q for atom_type_scat 289s Target id: _refln.b_meas 289s Target id: _atom_site.type_symbol 289s Target id: _refln.f_squared_calc 289s Target id: _atom_site.fract_xyz 289s Found explicit loop category alias: a for atom_site 289s Target id: _cell.reciprocal_length_c 289s Target id: _atom_site.tensor_beta 289s Found explicit loop category alias: a for atom_site 289s Target id: _model_site.radius_contact 289s Found explicit loop category alias: m for model_site 289s Found category used as item tag: subscribing 289s Set sub_subject to atom_type 289s Target id: _space_group.crystal_system 289s Target id: _space_group_symop.t 289s Target id: _cell.orthogonal_matrix 289s Found explicit loop category alias: c for cell 289s Target id: _reflns.limit_min 289s Found explicit loop category alias: t for reflns 289s Target id: _cell.reciprocal_metric_tensor 289s Found explicit loop category alias: c for cell 289s Target id: _exptl_crystal_face.hkl 289s Found explicit loop category alias: f for exptl_crystal_face 289s Target id: _atom_sites_fract_transform.matrix 289s Found explicit loop category alias: a for atom_sites_fract_transform 289s Target id: _atom_sites_fract_transform.vector 289s Found explicit loop category alias: t for atom_sites_fract_transform 289s Target id: _cell.reciprocal_angle_beta 289s Found explicit loop category alias: c for cell 289s Target id: _refln.d_spacing 289s Target id: _space_group_symop.id 289s Target id: _refln.intensity_calc 289s Target id: _atom_sites_cartn_transform.mat_12 289s Target id: _refln.phase_calc 289s Target id: geom_angle 289s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 289s dmin = ciffile['_geom.bond_distance_min'] 289s __pyallitems = {'_model_site.index', '_model_site.type_symbol', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.radius_contact', '_model_site.adp_matrix_beta'} 289s print('names in cat = %s' % repr(__pyallitems)) 289s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 289s print('names in cat -> %s' % repr(__pycitems)) 289s if len(__pycitems)==0: 289s __pydummy = ciffile['_model_site.label'] 289s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 289s print('After category creation, names in cat ->' + repr(__pycitems)) 289s 289s __loop_range1 = range(len(ciffile[__pycitems[0]])) 289s for i in __loop_range1: 289s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 289s __pyallitems = {'_model_site.index', '_model_site.type_symbol', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.radius_contact', '_model_site.adp_matrix_beta'} 289s print('names in cat = %s' % repr(__pyallitems)) 289s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 289s print('names in cat -> %s' % repr(__pycitems)) 289s if len(__pycitems)==0: 289s __pydummy = ciffile['_model_site.label'] 289s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 289s print('After category creation, names in cat ->' + repr(__pycitems)) 289s 289s __loop_range2 = range(len(ciffile[__pycitems[0]])) 289s for j in __loop_range2: 289s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 289s continue 289s 289s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 289s 289s d1 = numpy.linalg.norm( v1) 289s 289s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 289s continue 289s 289s 289s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 289s 289s __pyallitems = {'_model_site.index', '_model_site.type_symbol', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.radius_contact', '_model_site.adp_matrix_beta'} 289s print('names in cat = %s' % repr(__pyallitems)) 289s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 289s print('names in cat -> %s' % repr(__pycitems)) 289s if len(__pycitems)==0: 289s __pydummy = ciffile['_model_site.label'] 289s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 289s print('After category creation, names in cat ->' + repr(__pycitems)) 289s 289s __loop_range3 = range(len(ciffile[__pycitems[0]])) 289s __loop_range3 = [a for a in __loop_range3 if a > j] 289s for k in __loop_range3: 289s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 289s continue 289s 289s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 289s 289s d2 = numpy.linalg.norm( v2) 289s 289s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 289s continue 289s 289s 289s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 289s 289s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 289s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 289s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 289s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 289s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 289s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 289s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 289s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 289s 289s 289s 289s 289s 289s 289s 289s 289s Target id: _diffrn_reflns_transf_matrix.tij 289s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 289s Target id: _atom_site_aniso.matrix_b 289s Found explicit loop category alias: a for atom_site_aniso 289s Target id: _atom_type_scat.hi_ang_fox_coeffs 289s Found explicit loop category alias: t for atom_type_scat 289s Target id: _atom_type.number_in_cell 289s Found explicit loop category alias: t for atom_type 289s Target id: _geom_hbond.distance_ha 289s Found explicit loop category alias: g for geom_hbond 289s Found category used as item tag: subscribing 289s Set sub_subject to atom_site 289s Found category used as item tag: subscribing 289s Set sub_subject to atom_site 289s Target id: geom_bond 289s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 289s dmin = ciffile['_geom.bond_distance_min'] 289s __pyallitems = {'_model_site.index', '_model_site.type_symbol', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.radius_contact', '_model_site.adp_matrix_beta'} 289s print('names in cat = %s' % repr(__pyallitems)) 289s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 289s print('names in cat -> %s' % repr(__pycitems)) 289s if len(__pycitems)==0: 289s __pydummy = ciffile['_model_site.label'] 289s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 289s print('After category creation, names in cat ->' + repr(__pycitems)) 289s 289s __loop_range1 = range(len(ciffile[__pycitems[0]])) 289s for i in __loop_range1: 289s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 289s __pyallitems = {'_model_site.index', '_model_site.type_symbol', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.radius_bond', '_model_site.display_colour', '_model_site.mole_index', '_model_site.Cartn_xyz', '_model_site.fract_xyz', '_model_site.radius_contact', '_model_site.adp_matrix_beta'} 289s print('names in cat = %s' % repr(__pyallitems)) 289s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 289s print('names in cat -> %s' % repr(__pycitems)) 289s if len(__pycitems)==0: 289s __pydummy = ciffile['_model_site.label'] 289s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 289s print('After category creation, names in cat ->' + repr(__pycitems)) 289s 289s __loop_range2 = range(len(ciffile[__pycitems[0]])) 289s for j in __loop_range2: 289s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 289s continue 289s 289s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 289s 289s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 289s continue 289s 289s 289s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 289s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 289s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 289s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 289s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 289s 289s 289s 289s 289s 289s 289s Target id: _model_site.cartn_xyz 289s Found explicit loop category alias: m for model_site 289s Target id: _exptl_crystal.colour 289s Target id: _space_group_symop.rt 289s Target id: _cell.reciprocal_angle_gamma 289s Found explicit loop category alias: c for cell 289s Target id: _atom_sites_cartn_transform.mat_22 289s Target id: _atom_sites_cartn_transform.mat_21 289s Target id: _space_group.multiplicity 289s Target id: _cell.reciprocal_vector_a 289s Found explicit loop category alias: c for cell 289s Target id: geom_torsion 289s Syntax error at position 1410, line 173137 token =, value = 289s Surrounding text: .atom_site_label_1 = m1.label 289s .atom_site_label_2 *= m2.label 289s .atom_site_label_3 = m3.label 289s 289s Syntax error in method for geom_torsion; leaving as is 289s ("", 'SyntaxError()') 289s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 289s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 289s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 289s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 289s ~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 289s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 289s tok = call_errorfunc(self.errorfunc, errtoken, self) 289s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 289s r = errorfunc(token) 289s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 289s raise SyntaxError 289s None 289s Target id: _atom_sites_cartn_transform.mat_32 289s Target id: _diffrn_standard_refln.hkl 289s Found explicit loop category alias: d for diffrn_standard_refln 289s Target id: _refln.b_calc 289s Target id: _cell_measurement_refln.hkl 289s Found explicit loop category alias: c for cell_measurement_refln 289s Target id: _atom_type.radius_contact 289s Target id: _cell.reciprocal_length_a 289s Target id: _model_site.adp_eigen_system 289s Target id: _atom_type_scat.dispersion_real 289s Found explicit loop category alias: q for atom_type_scat 289s Target id: _model_site.radius_bond 289s Found explicit loop category alias: m for model_site 289s Found category used as item tag: subscribing 289s Set sub_subject to atom_type 289s Target id: _model_site.fract_xyz 289s Found explicit loop category alias: m for model_site 289s Found category used as item tag: subscribing 289s Set sub_subject to atom_site 289s Target id: _diffrn_orient_refln.hkl 289s Found explicit loop category alias: a for diffrn_orient_refln 289s Target id: _geom_bond.distance 289s Found explicit loop category alias: b for geom_bond 289s Found category used as item tag: subscribing 289s Set sub_subject to atom_site 289s Target id: _atom_sites_cartn_transform.mat_13 289s Target id: _refine_diff.density_max 289s Target id: _reflns.limit_max 289s Found explicit loop category alias: t for reflns 289s Target id: _cell.convert_uij_to_betaij 289s Found explicit loop category alias: c for cell 289s Target id: _refln.f_squared_meas_su 289s Target id: _atom_site_aniso.type_symbol 289s Target id: _geom_angle.value 289s Found explicit loop category alias: a for geom_angle 289s Found category used as item tag: subscribing 289s Set sub_subject to atom_site 289s Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] 289s Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] 289s Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 289s Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] 289s Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] 289s Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"] 289s Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] 289s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 289s def SymKey (s,ciffile): 289s if s=='.': 289s n = 1 289s 289s else: 289s n = int( s[0]) 289s 289s SymKey = n 289s 289s 289s return SymKey 289s 289s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 289s def Closest (v,w,ciffile): 289s d = numpy.subtract(v,w) 289s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 289s 289s Closest = list( [drel_runtime.drel_add(v,t),t]) 289s 289s 289s return Closest 289s 289s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 289s def AtomType (s,ciffile): 289s m = len( s) 289s n = 1 289s 289s if m>1 and s[1] not in '0123456789': 289s n = 2 289s 289s 289s if m>2 and s[2] in '+-': 289s n = 3 289s 289s 289s if m>3 and s[3] in '+-': 289s n = 4 289s 289s 289s AtomType = s[0:n] 289s 289s 289s return AtomType 289s 289s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 289s def SeitzFromJones (j,ciffile): 289s joneschrs = "123456xyz/,+- " 289s s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') 289s 289s axis = 0 289s 289s sign = 1 289s 289s inum = 0 289s 289s for i in range(0,numpy.subtract(len( j),1)+1,1): 289s c = j[i] 289s if c not in joneschrs: 289s print( 'illegal char in symmetry xyz') 289s 289s 289s if c==' ': 289s continue 289s 289s 289s if c==',': 289s axis = drel_runtime.aug_add(axis,1) 289s inum = 0 289s 289s sign = 1 289s 289s 289s elif c=='+': 289s sign = drel_runtime.drel_dot(+1,1) 289s 289s elif c=='-': 289s sign = drel_runtime.drel_dot(-1,1) 289s 289s elif c=='x': 289s s[axis,0] = sign 289s 289s elif c=='y': 289s s[axis,1] = sign 289s 289s elif c=='z': 289s s[axis,2] = sign 289s 289s else: 289s if inum==0: 289s m = int( c) 289s 289s if inum==1 and c!='/': 289s print( 'illegal num in symmetry xyz') 289s 289s 289s if inum==2: 289s n = int( c) 289s if n==5: 289s print( 'illegal translation in symmetry xyz') 289s 289s 289s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 289s 289s sign = 1 289s 289s 289s 289s inum = drel_runtime.aug_add(inum,1) 289s 289s 289s 289s 289s 289s SeitzFromJones = s 289s 289s 289s return SeitzFromJones 289s 289s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 289s def Symop (n,t,ciffile): 289s d = drel_runtime.drel_add(t,5) 289s Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) 289s 289s 289s return Symop 289s 289s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 289s def SymLat (s,ciffile): 289s if s[0]==' ': 289s v = StarList([5,5,5]) 289s 289s else: 289s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 289s 289s SymLat = numpy.subtract(v,5) 289s 289s 289s return SymLat 289s 289s Set sub_subject to space_group_symop 289s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 289s def SymEquiv (c,x,ciffile): 289s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 289s SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) 289s 289s 289s return SymEquiv 289s 289s demo_dic0.1.1 is a DDLm dictionary 289s Import mode All applied to following frames 289s [] 289s Loopable cats:['array_element_size', 'diffrn_radiation_wavelength', 'diffrn_refln', 'diffrn_data_frame', 'array_structure_list_section', 'diffrn_scan_frame', 'detector_axis', 'array_data', 'array_structure_list', 'diffrn_measurement_axis', 'diffrn_scan', 'diffrn_scan_frame_monitor', 'array_intensities', 'array_structure_list_axis', 'scan_array_data', 'diffrn_scan_simple_frames', 'diffrn_detector', 'diffrn_detector_axis', 'diffrn_measurement', 'simple_array_axis', 'simple_data_axis', 'diffrn_scan_frame_axis', 'diffrn_detector_element', 'diffrn_detector_monolithic', 'array_structure', 'diffrn_detector_monolithic_element', 'diffrn_scan_axis', 'diffrn_scan_simple', 'full_frame', 'axis', 'diffrn_radiation', 'goniometer_axis'] 289s Expansion list:{} 289s Expansion cat/obj values: {} 289s Keys for categories{'array_element_size': [['_array_element_size.array_id', '_array_element_size.index']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_refln': [['_diffrn_refln.diffrn_id', '_diffrn_refln.id', '_diffrn_refln.frame_id']], 'diffrn_data_frame': [['_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.scan_id']], 'array_structure_list_section': [['_array_structure_list_section.id', '_array_structure_list_section.array_id', '_array_structure_list_section.index']], 'diffrn_scan_frame': [['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id']], 'detector_axis': [['_detector_axis.id']], 'array_data': [['_array_data.binary_id']], 'array_structure_list': [['_array_structure_list.array_id', '_array_structure_list.index']], 'diffrn_measurement_axis': [['_diffrn_measurement_axis.measurement_device', '_diffrn_measurement_axis.measurement_id', '_diffrn_measurement_axis.axis_id']], 'diffrn_scan': [['_diffrn_scan.id']], 'diffrn_scan_frame_monitor': [['_diffrn_scan_frame_monitor.id', '_diffrn_scan_frame_monitor.detector_id', '_diffrn_scan_frame_monitor.scan_id', '_diffrn_scan_frame_monitor.frame_id']], 'array_intensities': [['_array_intensities.binary_id']], 'array_structure_list_axis': [['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id']], 'scan_array_data': [['_scan_array_data.scan_id']], 'diffrn_scan_simple_frames': [['_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_id']], 'diffrn_detector': [['_diffrn_detector.diffrn_id', '_diffrn_detector.id']], 'diffrn_detector_axis': [['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id']], 'diffrn_measurement': [['_diffrn_measurement.device', '_diffrn_measurement.diffrn_id', '_diffrn_measurement.id']], 'simple_array_axis': [['_detector_axis.id']], 'simple_data_axis': [['_simple_data_axis.id']], 'diffrn_scan_frame_axis': [['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id']], 'diffrn_detector_element': [['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id']], 'diffrn_detector_monolithic': [['_diffrn_detector_monolithic.id']], 'array_structure': [['_array_structure.id']], 'diffrn_detector_monolithic_element': [['_diffrn_detector_monolithic_element.key']], 'diffrn_scan_axis': [['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id']], 'diffrn_scan_simple': [['_diffrn_scan_simple.scan_id']], 'full_frame': [['_full_frame.id']], 'axis': [['_axis.id', '_axis.equipment']], 'diffrn_radiation': [['_diffrn_radiation.diffrn_id']], 'goniometer_axis': [['_goniometer_axis.id']]} 289s Doing full dictionary initialisation 289s Target id: _simple_array_axis.vector_convention2 289s Found explicit loop category alias: saa for simple_array_axis 289s Target id: _diffrn_scan_simple.axis_id 289s Found explicit loop category alias: dss for diffrn_scan_simple 289s Target id: _full_frame.frame_id 289s Target id: _axis.vector_convention2 289s Target id: _diffrn_scan.number_of_scanned_axes 289s Found explicit loop category alias: ds for diffrn_scan 289s Target id: _axis.key 289s Target id: diffrn_scan_frame 289s WARNING: no assignment to __dreltarget in 'diffrn_scan_frame' (this is OK for category methods) 289s __dreltarget.update({'_diffrn_scan_frame.scan_id':__dreltarget.get('_diffrn_scan_frame.scan_id',[])+[__w0]}) 289s __dreltarget.update({'_diffrn_scan_frame.frame_id':__dreltarget.get('_diffrn_scan_frame.frame_id',[])+[__w1]}) 289s __dreltarget.update({'_diffrn_scan_frame.frame_number':__dreltarget.get('_diffrn_scan_frame.frame_number',[])+[__w2]}) 289s 289s 289s 289s Target id: _diffrn_scan_simple_frames.id 289s Found explicit loop category alias: dssf for diffrn_scan_simple_frames 289s Target id: _diffrn_scan.frame_id_start 289s Found explicit loop category alias: ds for diffrn_scan 289s Target id: array_data 289s WARNING: no assignment to __dreltarget in 'array_data' (this is OK for category methods) 289s __pyallitems = {'_diffrn_scan_simple_frames.frame_number', '_diffrn_scan_simple_frames.array_data', '_diffrn_scan_simple_frames.array_id', '_diffrn_scan_simple_frames.element_id', '_diffrn_scan_simple_frames.scan_id', '_diffrn_scan_simple_frames.axis_id', '_diffrn_scan_simple_frames.frame_id', '_diffrn_scan_simple_frames.binary_id', '_diffrn_scan_simple_frames.id'} 289s print('names in cat = %s' % repr(__pyallitems)) 289s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 289s print('names in cat -> %s' % repr(__pycitems)) 289s if len(__pycitems)==0: 289s __pydummy = ciffile['_diffrn_scan_simple_frames.id'] 289s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 289s print('After category creation, names in cat ->' + repr(__pycitems)) 289s 289s __loop_range2 = range(len(ciffile[__pycitems[0]])) 289s for __pi2 in __loop_range2: 289s __dreltarget.update({'_array_data.array_id':__dreltarget.get('_array_data.array_id',[])+[ciffile["_diffrn_scan_simple_frames.array_id"][__pi2]]}) 289s __dreltarget.update({'_array_data.binary_id':__dreltarget.get('_array_data.binary_id',[])+[ciffile["_diffrn_scan_simple_frames.binary_id"][__pi2]]}) 289s __dreltarget.update({'_array_data.as_integers':__dreltarget.get('_array_data.as_integers',[])+[ciffile["_diffrn_scan_simple_frames.array_data"][__pi2]]}) 289s 289s 289s 289s 289s Target id: _axis.vector 289s Target id: _diffrn_detector_monolithic_element.key 289s Target id: _diffrn_scan_axis.key 289s Target id: _diffrn_scan_frame.key 289s Target id: _diffrn_data_frame.detector_element_key 289s Target id: _diffrn_scan.number_of_detectors 289s Target id: _full_frame.id 289s Target id: _axis.vector[3] 289s Target id: _axis.vector[2] 289s Target id: _full_frame.scan_id 289s Target id: scan_array_data 289s WARNING: no assignment to __dreltarget in 'scan_array_data' (this is OK for category methods) 289s __pyallitems = {'_diffrn_scan_simple.scan_id', '_diffrn_scan_simple.axis_id'} 289s print('names in cat = %s' % repr(__pyallitems)) 289s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 289s print('names in cat -> %s' % repr(__pycitems)) 289s if len(__pycitems)==0: 289s __pydummy = ciffile['_'] 289s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 289s print('After category creation, names in cat ->' + repr(__pycitems)) 289s 289s __loop_range1 = range(len(ciffile[__pycitems[0]])) 289s for __pi1 in __loop_range1: 289s __dreltarget.update({'_scan_array_data.scan_id':__dreltarget.get('_scan_array_data.scan_id',[])+[ciffile["_diffrn_scan_simple.scan_id"][__pi1]]}) 289s 289s 289s 289s Target id: _axis.offset 289s Target id: diffrn_scan_simple_frames 289s WARNING: no assignment to __dreltarget in 'diffrn_scan_simple_frames' (this is OK for category methods) 289s __pyallitems = {'_scan_array_data.scan_id', '_scan_array_data.array_data'} 289s print('names in cat = %s' % repr(__pyallitems)) 289s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 289s print('names in cat -> %s' % repr(__pycitems)) 289s if len(__pycitems)==0: 289s __pydummy = ciffile['_scan_array_data.scan_id'] 289s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 289s print('After category creation, names in cat ->' + repr(__pycitems)) 289s 289s __loop_range1 = range(len(ciffile[__pycitems[0]])) 289s for __pi1 in __loop_range1: 289s for frame_no in range(1,len( ciffile["_scan_array_data.array_data"][__pi1])+1,1): 289s __dreltarget.update({'_diffrn_scan_simple_frames.frame_number':__dreltarget.get('_diffrn_scan_simple_frames.frame_number',[])+[frame_no]}) 289s __dreltarget.update({'_diffrn_scan_simple_frames.array_data':__dreltarget.get('_diffrn_scan_simple_frames.array_data',[])+[ciffile["_scan_array_data.array_data"][__pi1][numpy.subtract(frame_no,1)]]}) 289s __dreltarget.update({'_diffrn_scan_simple_frames.scan_id':__dreltarget.get('_diffrn_scan_simple_frames.scan_id',[])+[ciffile["_scan_array_data.scan_id"][__pi1]]}) 289s __dreltarget.update({'_diffrn_scan_simple_frames.frame_id':__dreltarget.get('_diffrn_scan_simple_frames.frame_id',[])+[drel_runtime.drel_add('Frame',str( frame_no))]}) 289s __dreltarget.update({'_diffrn_scan_simple_frames.array_id':__dreltarget.get('_diffrn_scan_simple_frames.array_id',[])+['Array1']}) 289s __dreltarget.update({'_diffrn_scan_simple_frames.binary_id':__dreltarget.get('_diffrn_scan_simple_frames.binary_id',[])+[str( frame_no)]}) 289s __dreltarget.update({'_diffrn_scan_simple_frames.id':__dreltarget.get('_diffrn_scan_simple_frames.id',[])+[StarList([ciffile["_scan_array_data.scan_id"][__pi1],drel_runtime.drel_add('Frame',str( frame_no))])]}) 289s 289s 289s 289s 289s Target id: _diffrn_detector.number_of_elements 289s Found explicit loop category alias: dd for diffrn_detector 289s Target id: _array_structure_list.id 289s Target id: simple_array_axis 289s WARNING: no assignment to __dreltarget in 'simple_array_axis' (this is OK for category methods) 289s seen_sets = list() 289s seen_axes = list() 289s coupled_sets = list() 289s __pyallitems = {'_array_structure_list_axis.variant', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.id', '_array_structure_list_axis.angle', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.displacement'} 289s print('names in cat = %s' % repr(__pyallitems)) 289s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 289s print('names in cat -> %s' % repr(__pycitems)) 289s if len(__pycitems)==0: 289s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 289s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 289s print('After category creation, names in cat ->' + repr(__pycitems)) 289s 289s __loop_range1 = range(len(ciffile[__pycitems[0]])) 289s for __pi1 in __loop_range1: 289s if ciffile["_array_structure_list_axis.axis_id"][__pi1] not in seen_axes: 289s seen_axes = drel_runtime.aug_append(seen_axes,ciffile["_array_structure_list_axis.axis_id"][__pi1]) 289s 289s if ciffile["_array_structure_list_axis.axis_set_id"][__pi1] not in seen_sets: 289s seen_sets = drel_runtime.aug_append(seen_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 289s 289s else: 289s coupled_sets = drel_runtime.aug_append(coupled_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 289s 289s 289s 289s coupled_axes = list() 289s __pyallitems = {'_array_structure_list_axis.variant', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.id', '_array_structure_list_axis.angle', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.displacement'} 289s print('names in cat = %s' % repr(__pyallitems)) 289s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 289s print('names in cat -> %s' % repr(__pycitems)) 289s if len(__pycitems)==0: 289s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 289s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 289s print('After category creation, names in cat ->' + repr(__pycitems)) 289s 289s __loop_range2 = range(len(ciffile[__pycitems[0]])) 289s for __pi2 in __loop_range2: 289s if ciffile["_array_structure_list_axis.axis_set_id"][__pi2] in coupled_sets: 289s coupled_axes = drel_runtime.aug_append(coupled_axes,ciffile["_array_structure_list_axis.axis_id"][__pi2]) 289s 289s 289s __pyallitems = {'_axis.depends_on', '_axis.equipment_component', '_axis.vector[3]', '_axis.vector_convention2', '_axis.vector', '_axis.offset[3]', '_axis.key', '_axis.vector[2]', '_axis.rotation', '_axis.offset_convention2', '_axis.offset[1]', '_axis.id', '_axis.type', '_axis.offset[2]', '_axis.vector[1]', '_axis.system', '_axis.rotation_axis', '_axis.offset', '_axis.equipment'} 289s print('names in cat = %s' % repr(__pyallitems)) 289s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 289s print('names in cat -> %s' % repr(__pycitems)) 289s if len(__pycitems)==0: 289s __pydummy = ciffile['_axis.id'] 289s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 289s print('After category creation, names in cat ->' + repr(__pycitems)) 289s 289s __loop_range2 = range(len(ciffile[__pycitems[0]])) 289s for __pi2 in __loop_range2: 289s if ciffile["_axis.id"][__pi2] in seen_axes and ciffile["_axis.id"][__pi2] not in coupled_axes: 289s __dreltarget.update({'_simple_array_axis.id':__dreltarget.get('_simple_array_axis.id',[])+[ciffile["_axis.id"][__pi2]]}) 289s __dreltarget.update({'_simple_array_axis.vector':__dreltarget.get('_simple_array_axis.vector',[])+[ciffile["_axis.vector"][__pi2]]}) 289s __dreltarget.update({'_simple_array_axis.offset':__dreltarget.get('_simple_array_axis.offset',[])+[ciffile["_axis.offset"][__pi2]]}) 289s __dreltarget.update({'_simple_array_axis.type':__dreltarget.get('_simple_array_axis.type',[])+[ciffile["_axis.type"][__pi2]]}) 289s 289s 289s 289s 289s Target id: simple_data_axis 289s Set sub_subject to diffrn_scan 289s Set sub_subject to full_frame 289s Set sub_subject to diffrn_scan_simple 289s WARNING: no assignment to __dreltarget in 'simple_data_axis' (this is OK for category methods) 289s __pyallitems = {'_scan_array_data.scan_id', '_scan_array_data.array_data'} 289s print('names in cat = %s' % repr(__pyallitems)) 289s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 289s print('names in cat -> %s' % repr(__pycitems)) 289s if len(__pycitems)==0: 289s __pydummy = ciffile['_scan_array_data.scan_id'] 289s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 289s print('After category creation, names in cat ->' + repr(__pycitems)) 289s 289s __loop_range1 = range(len(ciffile[__pycitems[0]])) 289s for __pi1 in __loop_range1: 289s scan_id = ciffile["_scan_array_data.scan_id"][__pi1] 289s one_frame_id = getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan'),'_diffrn_scan.frame_id_start') 289s 289s frame_key = StarList([scan_id,one_frame_id]) 289s 289s one_array = getattr(ciffile.GetKeyedSemanticPacket(frame_key,'full_frame'),'_full_frame.array_id') 289s 289s maxprec = 0 289s 289s __pyallitems = {'_array_structure_list.array_section_id', '_array_structure_list.axis_set_id', '_array_structure_list.index', '_array_structure_list.array_id', '_array_structure_list.direction', '_array_structure_list.precedence', '_array_structure_list.dimension', '_array_structure_list.id'} 289s print('names in cat = %s' % repr(__pyallitems)) 289s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 289s print('names in cat -> %s' % repr(__pycitems)) 289s if len(__pycitems)==0: 289s __pydummy = ciffile['_array_structure_list.array_id'] 289s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 289s print('After category creation, names in cat ->' + repr(__pycitems)) 289s 289s __loop_range2 = range(len(ciffile[__pycitems[0]])) 289s for __pi2 in __loop_range2: 289s if ciffile["_array_structure_list.array_id"][__pi2]==one_array: 289s setid = ciffile["_array_structure_list.axis_set_id"][__pi2] 289s precedence = ciffile["_array_structure_list.precedence"][__pi2] 289s 289s maxprec = max( StarList([maxprec,precedence])) 289s 289s __pyallitems = {'_array_structure_list_axis.variant', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.id', '_array_structure_list_axis.angle', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.reference_angle', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.displacement'} 289s print('names in cat = %s' % repr(__pyallitems)) 289s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 289s print('names in cat -> %s' % repr(__pycitems)) 289s if len(__pycitems)==0: 289s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 289s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 289s print('After category creation, names in cat ->' + repr(__pycitems)) 289s 289s __loop_range3 = range(len(ciffile[__pycitems[0]])) 289s for __pi3 in __loop_range3: 289s if ciffile["_array_structure_list_axis.axis_set_id"][__pi3]==setid: 289s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 289s __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[ciffile["_array_structure_list_axis.axis_id"][__pi3]]}) 289s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[precedence]}) 289s 289s 289s 289s 289s 289s 289s 289s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 289s __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan_simple'),'_diffrn_scan_simple.axis_id')]}) 289s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[drel_runtime.drel_add(maxprec,1)]}) 289s 289s 289s 289s 289s Target id: _scan_array_data.array_data 289s Found explicit loop category alias: sad for scan_array_data 289s Set sub_subject to diffrn_scan 289s Set sub_subject to diffrn_scan_frame 289s Set sub_subject to full_frame 289s Set sub_subject to array_data 289s Target id: _diffrn_data_frame.key 289s Found explicit loop category alias: ddf for diffrn_data_frame 289s Target id: _axis.vector[1] 289s Target id: _array_structure_list_axis.id 289s Target id: _diffrn_detector_element.key 289s Target id: _simple_array_axis.offset_convention2 289s Found explicit loop category alias: saa for simple_array_axis 289s Target id: _axis.offset_convention2 289s All recursive calls will set allow_defaults to False 289s Recursion watch: call stack: ['_detector_axis.id'] 289s Aliases for _detector_axis.id: [] 289s **Now constructing category detector_axis using DDLm attributes** 289s _axis.equipment: is_value False provide_value False value ['goniometer', 'source', 'gravity', 'detector', 'detector', 'detector', 'detector', 'detector', 'detector'] 289s Recursion watch: call stack: ['_detector_axis.id', '_axis.key'] 289s Aliases for _axis.key: [] 289s Executing function for _axis.key: 289s _axis.id: is_value False provide_value True value ['GONIOMETER_PHI', 'SOURCE', 'GRAVITY', 'DETECTOR_Z', 'DETECTOR_Y', 'DETECTOR_X', 'DETECTOR_PITCH', 'ELEMENT_X', 'ELEMENT_Y'] 289s _axis.equipment: is_value False provide_value True value ['goniometer', 'source', 'gravity', 'detector', 'detector', 'detector', 'detector', 'detector', 'detector'] 289s Function passed variables 'goniometer_phi' 'goniometer' 289s Function passed variables 'source' 'source' 289s Function passed variables 'gravity' 'gravity' 289s Function passed variables 'detector_z' 'detector' 289s Function passed variables 'detector_y' 'detector' 289s Function passed variables 'detector_x' 'detector' 289s Function passed variables 'detector_pitch' 'detector' 289s Function passed variables 'element_x' 'detector' 289s Function passed variables 'element_y' 'detector' 289s Adding _axis.key, found pre-existing names: ['_axis.offset[2]', '_axis.depends_on', '_axis.offset[1]', '_axis.equipment', '_axis.type', '_axis.vector[3]', '_axis.offset[3]', '_axis.vector[2]', '_axis.id', '_axis.vector[1]'] 289s _axis.offset[2]: is_value False provide_value False value ['0', '0', '0', '0', '0', '0', '0', '107.865', '0'] 289s _axis.key: is_value False provide_value False value [['goniometer_phi', 'goniometer'], ['source', 'source'], ['gravity', 'gravity'], ['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']] 289s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]', '_axis.key'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data']} 289s Set _axis.key to derived value [['goniometer_phi', 'goniometer'], ['source', 'source'], ['gravity', 'gravity'], ['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']] 289s Source dataname set: {'offset_1', 'vector_convention2', 'offset_convention2', 'rotation_axis', 'system', 'vector_2', 'type', 'depends_on', 'rotation', 'offset_3', 'equipment_component', 'equipment', 'id', 'vector_1', 'key', 'vector', 'vector_3', 'offset', 'offset_2'} 289s Target dataname set: {'vector', 'type', 'vector_convention2', 'id', 'offset'} 289s Projecting through following datanames from axis to detector_axis{'vector', 'type', 'vector_convention2', 'offset'} 289s _axis.key: is_value False provide_value False value [['goniometer_phi', 'goniometer'], ['source', 'source'], ['gravity', 'gravity'], ['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']] 289s Recursion watch: call stack: ['_detector_axis.id', '_axis.vector'] 289s Aliases for _axis.vector: [] 289s Executing function for _axis.vector: 289s _axis.vector[1]: is_value False provide_value True value ['1', '0', '0', '0', '0', '1', '0', '1', '0'] 289s _axis.vector[2]: is_value False provide_value True value ['0', '0', '-1', '0', '1', '0', '1', '0', '1'] 289s _axis.vector[3]: is_value False provide_value True value ['0', '1', '0', '-1', '0', '0', '0', '0', '0'] 289s Function passed variables 1.0 0.0 0.0 289s Function passed variables 0.0 0.0 1.0 289s Function passed variables 0.0 -1.0 0.0 289s Function passed variables 0.0 0.0 -1.0 289s Function passed variables 0.0 1.0 0.0 289s Function passed variables 1.0 0.0 0.0 289s Function passed variables 0.0 1.0 0.0 289s Function passed variables 1.0 0.0 0.0 289s Function passed variables 0.0 1.0 0.0 289s Adding _axis.vector, found pre-existing names: ['_axis.offset[2]', '_axis.depends_on', '_axis.key', '_axis.offset[1]', '_axis.equipment', '_axis.type', '_axis.vector[3]', '_axis.offset[3]', '_axis.vector[2]', '_axis.id', '_axis.vector[1]'] 289s _axis.offset[2]: is_value False provide_value False value ['0', '0', '0', '0', '0', '0', '0', '107.865', '0'] 289s _axis.vector: is_value False provide_value False value [[1.0, 0.0, 0.0], [0.0, 0.0, 1.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0], [0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 1.0, 0.0]] 289s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]', '_axis.key', '_axis.vector'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data']} 289s Set _axis.vector to derived value [[1.0, 0.0, 0.0], [0.0, 0.0, 1.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0], [0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 1.0, 0.0]] 289s _axis.key: is_value False provide_value False value [['goniometer_phi', 'goniometer'], ['source', 'source'], ['gravity', 'gravity'], ['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']] 289s _axis.type: is_value False provide_value False value ['rotation', 'general', 'general', 'translation', 'translation', 'translation', 'rotation', 'translation', 'translation'] 289s _axis.key: is_value False provide_value False value [['goniometer_phi', 'goniometer'], ['source', 'source'], ['gravity', 'gravity'], ['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']] 289s Recursion watch: call stack: ['_detector_axis.id', '_axis.vector_convention2'] 289s Aliases for _axis.vector_convention2: [] 289s Executing function for _axis.vector_convention2: 289s _axis.vector: is_value False provide_value True value [[1.0, 0.0, 0.0], [0.0, 0.0, 1.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0], [0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 1.0, 0.0]] 289s Function passed variables array([1., 0., 0.]) 289s Multiply -1 and 1 289s Multiply -1 and 1 289s Multiply array([1., 0., 0.]) and array([[-1, 0, 0], 289s [ 0, 1, 0], 289s [ 0, 0, -1]]) 289s Function passed variables array([0., 0., 1.]) 289s Multiply -1 and 1 289s Multiply -1 and 1 289s Multiply array([0., 0., 1.]) and array([[-1, 0, 0], 289s [ 0, 1, 0], 289s [ 0, 0, -1]]) 289s Function passed variables array([ 0., -1., 0.]) 289s Multiply -1 and 1 289s Multiply -1 and 1 289s Multiply array([ 0., -1., 0.]) and array([[-1, 0, 0], 289s [ 0, 1, 0], 289s [ 0, 0, -1]]) 289s Function passed variables array([ 0., 0., -1.]) 289s Multiply -1 and 1 289s Multiply -1 and 1 289s Multiply array([ 0., 0., -1.]) and array([[-1, 0, 0], 289s [ 0, 1, 0], 289s [ 0, 0, -1]]) 289s Function passed variables array([0., 1., 0.]) 289s Multiply -1 and 1 289s Multiply -1 and 1 289s Multiply array([0., 1., 0.]) and array([[-1, 0, 0], 289s [ 0, 1, 0], 289s [ 0, 0, -1]]) 289s Function passed variables array([1., 0., 0.]) 289s Multiply -1 and 1 289s Multiply -1 and 1 289s Multiply array([1., 0., 0.]) and array([[-1, 0, 0], 289s [ 0, 1, 0], 289s [ 0, 0, -1]]) 289s Function passed variables array([0., 1., 0.]) 289s Multiply -1 and 1 289s Multiply -1 and 1 289s Multiply array([0., 1., 0.]) and array([[-1, 0, 0], 289s [ 0, 1, 0], 289s [ 0, 0, -1]]) 289s Function passed variables array([1., 0., 0.]) 289s Multiply -1 and 1 289s Multiply -1 and 1 289s Multiply array([1., 0., 0.]) and array([[-1, 0, 0], 289s [ 0, 1, 0], 289s [ 0, 0, -1]]) 289s Function passed variables array([0., 1., 0.]) 289s Multiply -1 and 1 289s Multiply -1 and 1 289s Multiply array([0., 1., 0.]) and array([[-1, 0, 0], 289s [ 0, 1, 0], 289s [ 0, 0, -1]]) 289s Adding _axis.vector_convention2, found pre-existing names: ['_axis.offset[2]', '_axis.depends_on', '_axis.key', '_axis.vector', '_axis.offset[1]', '_axis.equipment', '_axis.type', '_axis.vector[3]', '_axis.offset[3]', '_axis.vector[2]', '_axis.id', '_axis.vector[1]'] 289s _axis.offset[2]: is_value False provide_value False value ['0', '0', '0', '0', '0', '0', '0', '107.865', '0'] 289s _axis.vector_convention2: is_value False provide_value False value [[-1.0, 0.0, 0.0], [0.0, 0.0, -1.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0], [0.0, 1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 1.0, 0.0]] 289s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]', '_axis.key', '_axis.vector', '_axis.vector_convention2'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data']} 289s Set _axis.vector_convention2 to derived value [[-1.0, 0.0, 0.0], [0.0, 0.0, -1.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0], [0.0, 1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 1.0, 0.0]] 289s _axis.key: is_value False provide_value False value [['goniometer_phi', 'goniometer'], ['source', 'source'], ['gravity', 'gravity'], ['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']] 289s Recursion watch: call stack: ['_detector_axis.id', '_axis.offset'] 289s Aliases for _axis.offset: [] 289s Executing function for _axis.offset: 289s _axis.offset[1]: is_value False provide_value True value ['0', '0', '0', '0', '0', '0', '0', '-105.108', '0'] 289s _axis.offset[2]: is_value False provide_value True value ['0', '0', '0', '0', '0', '0', '0', '107.865', '0'] 289s _axis.offset[3]: is_value False provide_value True value ['0', '0', '0', '0', '0', '0', '0', '0', '0'] 289s Function passed variables 0.0 0.0 0.0 289s Function passed variables 0.0 0.0 0.0 289s Function passed variables 0.0 0.0 0.0 289s Function passed variables 0.0 0.0 0.0 289s Function passed variables 0.0 0.0 0.0 289s Function passed variables 0.0 0.0 0.0 289s Function passed variables 0.0 0.0 0.0 289s Function passed variables -105.108 107.865 0.0 289s Function passed variables 0.0 0.0 0.0 289s Adding _axis.offset, found pre-existing names: ['_axis.offset[2]', '_axis.depends_on', '_axis.vector_convention2', '_axis.key', '_axis.vector', '_axis.offset[1]', '_axis.equipment', '_axis.type', '_axis.vector[3]', '_axis.offset[3]', '_axis.vector[2]', '_axis.id', '_axis.vector[1]'] 289s _axis.offset[2]: is_value False provide_value False value ['0', '0', '0', '0', '0', '0', '0', '107.865', '0'] 289s _axis.offset: is_value False provide_value False value [[0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [-105.108, 107.865, 0.0], [0.0, 0.0, 0.0]] 289s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]', '_axis.key', '_axis.vector', '_axis.vector_convention2', '_axis.offset'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data']} 289s Set _axis.offset to derived value [[0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [-105.108, 107.865, 0.0], [0.0, 0.0, 0.0]] 289s Adding _detector_axis.id, found pre-existing names: [] 289s _detector_axis.id: is_value False provide_value False value [['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']] 289s _detector_axis.id: is_value False provide_value False value [['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']] 289s _detector_axis.id: is_value False provide_value False value [['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']] 289s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]', '_axis.key', '_axis.vector', '_axis.vector_convention2', '_axis.offset'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_detector_axis.id']} 289s Adding _detector_axis.vector, found pre-existing names: ['_detector_axis.id'] 289s _detector_axis.id: is_value False provide_value False value [['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']] 289s _detector_axis.vector: is_value False provide_value False value [[0.0, 0.0, -1.0], [0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 1.0, 0.0]] 289s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]', '_axis.key', '_axis.vector', '_axis.vector_convention2', '_axis.offset'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_detector_axis.id', '_detector_axis.vector']} 289s Adding _detector_axis.type, found pre-existing names: ['_detector_axis.id', '_detector_axis.vector'] 289s _detector_axis.id: is_value False provide_value False value [['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']] 289s _detector_axis.type: is_value False provide_value False value ['translation', 'translation', 'translation', 'rotation', 'translation', 'translation'] 289s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]', '_axis.key', '_axis.vector', '_axis.vector_convention2', '_axis.offset'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_detector_axis.id', '_detector_axis.vector', '_detector_axis.type']}. 289s Adding _detector_axis.vector_convention2, found pre-existing names: ['_detector_axis.id', '_detector_axis.vector', '_detector_axis.type'] 290s _detector_axis.id: is_value False provide_value False value [['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']] 290s _detector_axis.vector_convention2: is_value False provide_value False value [[0.0, 0.0, 1.0], [0.0, 1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 1.0, 0.0]] 290s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]', '_axis.key', '_axis.vector', '_axis.vector_convention2', '_axis.offset'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_detector_axis.id', '_detector_axis.vector', '_detector_axis.type', '_detector_axis.vector_convention2']} 290s Adding _detector_axis.offset, found pre-existing names: ['_detector_axis.id', '_detector_axis.vector', '_detector_axis.vector_convention2', '_detector_axis.type'] 290s _detector_axis.id: is_value False provide_value False value [['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']] 290s _detector_axis.offset: is_value False provide_value False value [[0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [-105.108, 107.865, 0.0], [0.0, 0.0, 0.0]] 290s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]', '_axis.key', '_axis.vector', '_axis.vector_convention2', '_axis.offset'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_detector_axis.id', '_detector_axis.vector', '_detector_axis.type', '_detector_axis.vector_convention2', '_detector_axis.offset']} 290s Fixing item order for ['_detector_axis.id'] 290s **Tried pullbacks, obtained for detector_axis {'_detector_axis.id': [['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']], '_detector_axis.vector': [[0.0, 0.0, -1.0], [0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 1.0, 0.0]], '_detector_axis.type': ['translation', 'translation', 'translation', 'rotation', 'translation', 'translation'], '_detector_axis.vector_convention2': [[0.0, 0.0, 1.0], [0.0, 1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 1.0, 0.0]], '_detector_axis.offset': [[0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [-105.108, 107.865, 0.0], [0.0, 0.0, 0.0]]} 290s Set _detector_axis.id to derived value [['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']] 290s q is [['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']] 290s DDL_DIC3.11.05 is a DDLm dictionary 290s Loopable cats:['dictionary_audit', 'description_example', 'alias', 'category_key', 'dictionary_xref', 'enumeration_set', 'method', 'enumeration_default', 'dictionary_valid'] 290s Expansion list:{} 290s Expansion cat/obj values: {} 290s Keys for categories{'dictionary_audit': [['_dictionary_audit.version']], 'description_example': [['_description_example.case']], 'alias': [['_alias.definition_id']], 'category_key': [['_category_key.name']], 'dictionary_xref': [['_dictionary_xref.code']], 'enumeration_set': [['_enumeration_set.state']], 'method': [['_method.purpose']], 'enumeration_default': [['_enumeration_default.index']], 'dictionary_valid': [['_dictionary_valid.application']]}......... 290s DDL_DIC3.11.05 is a DDLm dictionary 290s Loopable cats:['dictionary_audit', 'description_example', 'alias', 'category_key', 'dictionary_xref', 'enumeration_set', 'method', 'enumeration_default', 'dictionary_valid'] 290s Expansion list:{} 290s Expansion cat/obj values: {} 290s Keys for categories{'dictionary_audit': [['_dictionary_audit.version']], 'description_example': [['_description_example.case']], 'alias': [['_alias.definition_id']], 'category_key': [['_category_key.name']], 'dictionary_xref': [['_dictionary_xref.code']], 'enumeration_set': [['_enumeration_set.state']], 'method': [['_method.purpose']], 'enumeration_default': [['_enumeration_default.index']], 'dictionary_valid': [['_dictionary_valid.application']]} 290s DDL_DIC3.11.05 is a DDLm dictionary 290s Loopable cats:['dictionary_audit', 'description_example', 'alias', 'category_key', 'dictionary_xref', 'enumeration_set', 'method', 'enumeration_default', 'dictionary_valid'] 290s Expansion list:{} 290s Expansion cat/obj values: {} 290s Keys for categories{'dictionary_audit': [['_dictionary_audit.version']], 'description_example': [['_description_example.case']], 'alias': [['_alias.definition_id']], 'category_key': [['_category_key.name']], 'dictionary_xref': [['_dictionary_xref.code']], 'enumeration_set': [['_enumeration_set.state']], 'method': [['_method.purpose']], 'enumeration_default': [['_enumeration_default.index']], 'dictionary_valid': [['_dictionary_valid.application']]} 290s DDL_DIC3.11.05 is a DDLm dictionary 290s Loopable cats:['dictionary_audit', 'description_example', 'alias', 'category_key', 'dictionary_xref', 'enumeration_set', 'method', 'enumeration_default', 'dictionary_valid'] 290s Expansion list:{} 290s Expansion cat/obj values: {} 290s Keys for categories{'dictionary_audit': [['_dictionary_audit.version']], 'description_example': [['_description_example.case']], 'alias': [['_alias.definition_id']], 'category_key': [['_category_key.name']], 'dictionary_xref': [['_dictionary_xref.code']], 'enumeration_set': [['_enumeration_set.state']], 'method': [['_method.purpose']], 'enumeration_default': [['_enumeration_default.index']], 'dictionary_valid': [['_dictionary_valid.application']]} 290s DDL_DIC3.11.05 is a DDLm dictionary 290s Loopable cats:['dictionary_audit', 'description_example', 'alias', 'category_key', 'dictionary_xref', 'enumeration_set', 'method', 'enumeration_default', 'dictionary_valid'] 290s Expansion list:{} 290s Expansion cat/obj values: {} 290s Keys for categories{'dictionary_audit': [['_dictionary_audit.version']], 'description_example': [['_description_example.case']], 'alias': [['_alias.definition_id']], 'category_key': [['_category_key.name']], 'dictionary_xref': [['_dictionary_xref.code']], 'enumeration_set': [['_enumeration_set.state']], 'method': [['_method.purpose']], 'enumeration_default': [['_enumeration_default.index']], 'dictionary_valid': [['_dictionary_valid.application']]} 290s DDL_DIC3.11.05 is a DDLm dictionary 290s Loopable cats:['dictionary_audit', 'description_example', 'alias', 'category_key', 'dictionary_xref', 'enumeration_set', 'method', 'enumeration_default', 'dictionary_valid'] 290s Expansion list:{} 290s Expansion cat/obj values: {} 290s Keys for categories{'dictionary_audit': [['_dictionary_audit.version']], 'description_example': [['_description_example.case']], 'alias': [['_alias.definition_id']], 'category_key': [['_category_key.name']], 'dictionary_xref': [['_dictionary_xref.code']], 'enumeration_set': [['_enumeration_set.state']], 'method': [['_method.purpose']], 'enumeration_default': [['_enumeration_default.index']], 'dictionary_valid': [['_dictionary_valid.application']]} 290s New name: _external_cat.junkjunk 290s New name: _some_other_cat.more_junk 290s Final block order: ['ddl_dic', 'attributes', 'alias', 'alias.definition_id', 'alias.deprecation_date', 'alias.dictionary_uri', 'category', 'category.key_id', 'category_key', 'category_key.name', 'definition', 'definition.class', 'definition.id', 'definition.scope', 'definition.update', 'definition.xref_code', 'description', 'description.common', 'description.key_words', 'description.text', 'description_example', 'description_example.case', 'description_example.detail', 'dictionary', 'dictionary.class', 'dictionary.date', 'dictionary.ddl_conformance', 'dictionary.namespace', 'dictionary.title', 'dictionary.uri', 'dictionary.version', 'dictionary_audit', 'dictionary_audit.date', 'dictionary_audit.revision', 'dictionary_audit.version', 'dictionary_valid', 'dictionary_valid.application', 'dictionary_valid.attributes', 'dictionary_valid.option', 'dictionary_valid.scope', 'dictionary_xref', 'dictionary_xref.code', 'dictionary_xref.date', 'dictionary_xref.format', 'dictionary_xref.name', 'dictionary_xref.uri', 'enumeration', 'enumeration.def_index_id', 'enumeration.default', 'enumeration.mandatory', 'enumeration.range', 'enumeration_default', 'enumeration_default.index', 'enumeration_default.value', 'enumeration_set', 'enumeration_set.detail', 'enumeration_set.state', 'enumeration_set.table_id', 'enumeration_set.xref_code', 'enumeration_set.xref_dictionary', 'import', 'import.file_id', 'import.frame_id', 'import.get', 'import.if_dupl', 'import.if_miss', 'import.mode', 'loop', 'loop.level', 'method', 'method.expression', 'method.purpose', 'name', 'name.category_id', 'name.linked_item_id', 'name.object_id', 'type', 'type.container', 'type.contents', 'type.dimension', 'type.purpose', 'type.source', 'units', 'units.code', 'some_other_cat', '_some_other_cat.more_junk', '_external_cat.junkjunk'] 290s DDL_DIC3.11.05 is a DDLm dictionary 290s Loopable cats:['dictionary_audit', 'description_example', 'alias', 'category_key', 'dictionary_xref', 'enumeration_set', 'method', 'enumeration_default', 'dictionary_valid'] 290s Expansion list:{} 290s Expansion cat/obj values: {} 290s Keys for categories{'dictionary_audit': [['_dictionary_audit.version']], 'description_example': [['_description_example.case']], 'alias': [['_alias.definition_id']], 'category_key': [['_category_key.name']], 'dictionary_xref': [['_dictionary_xref.code']], 'enumeration_set': [['_enumeration_set.state']], 'method': [['_method.purpose']], 'enumeration_default': [['_enumeration_default.index']], 'dictionary_valid': [['_dictionary_valid.application']]} 290s DDL_DIC3.11.05 is a DDLm dictionary 290s Loopable cats:['dictionary_audit', 'description_example', 'alias', 'category_key', 'dictionary_xref', 'enumeration_set', 'method', 'enumeration_default', 'dictionary_valid'] 290s Expansion list:{} 290s Expansion cat/obj values: {} 290s Keys for categories{'dictionary_audit': [['_dictionary_audit.version']], 'description_example': [['_description_example.case']], 'alias': [['_alias.definition_id']], 'category_key': [['_category_key.name']], 'dictionary_xref': [['_dictionary_xref.code']], 'enumeration_set': [['_enumeration_set.state']], 'method': [['_method.purpose']], 'enumeration_default': [['_enumeration_default.index']], 'dictionary_valid': [['_dictionary_valid.application']]} 290s DDL_DIC3.11.05 is a DDLm dictionary 290s Loopable cats:['dictionary_audit', 'description_example', 'alias', 'category_key', 'dictionary_xref', 'enumeration_set', 'method', 'enumeration_default', 'dictionary_valid'] 290s Expansion list:{} 290s Expansion cat/obj values: {} 290s Keys for categories{'dictionary_audit': [['_dictionary_audit.version']], 'description_example': [['_description_example.case']], 'alias': [['_alias.definition_id']], 'category_key': [['_category_key.name']], 'dictionary_xref': [['_dictionary_xref.code']], 'enumeration_set': [['_enumeration_set.state']], 'method': [['_method.purpose']], 'enumeration_default': [['_enumeration_default.index']], 'dictionary_valid': [['_dictionary_valid.application']]} 290s DDL_DIC3.11.05 is a DDLm dictionary 290s Loopable cats:['dictionary_audit', 'description_example', 'alias', 'category_key', 'dictionary_xref', 'enumeration_set', 'method', 'enumeration_default', 'dictionary_valid'] 290s Expansion list:{} 290s Expansion cat/obj values: {} 291s Keys for categories{'dictionary_audit': [['_dictionary_audit.version']], 'description_example': [['_description_example.case']], 'alias': [['_alias.definition_id']], 'category_key': [['_category_key.name']], 'dictionary_xref': [['_dictionary_xref.code']], 'enumeration_set': [['_enumeration_set.state']], 'method': [['_method.purpose']], 'enumeration_default': [['_enumeration_default.index']], 'dictionary_valid': [['_dictionary_valid.application']]}. 291s DDL_DIC3.11.08 is a DDLm dictionary 291s Loopable cats:['dictionary_audit', 'description_example', 'alias', 'category_key', 'dictionary_xref', 'enumeration_set', 'method', 'enumeration_default', 'dictionary_valid'] 291s Expansion list:{} 291s Expansion cat/obj values: {} 291s Keys for categories{'dictionary_audit': [['_dictionary_audit.version']], 'description_example': [['_description_example.case']], 'alias': [['_alias.definition_id']], 'category_key': [['_category_key.name']], 'dictionary_xref': [['_dictionary_xref.code']], 'enumeration_set': [['_enumeration_set.state']], 'method': [['_method.purpose']], 'enumeration_default': [['_enumeration_default.index']], 'dictionary_valid': [['_dictionary_valid.application']]} 291s DDL_DIC3.11.05 is a DDLm dictionary 291s Loopable cats:['dictionary_audit', 'description_example', 'alias', 'category_key', 'dictionary_xref', 'enumeration_set', 'method', 'enumeration_default', 'dictionary_valid'] 291s Expansion list:{} 291s Expansion cat/obj values: {} 291s Keys for categories{'dictionary_audit': [['_dictionary_audit.version']], 'description_example': [['_description_example.case']], 'alias': [['_alias.definition_id']], 'category_key': [['_category_key.name']], 'dictionary_xref': [['_dictionary_xref.code']], 'enumeration_set': [['_enumeration_set.state']], 'method': [['_method.purpose']], 'enumeration_default': [['_enumeration_default.index']], 'dictionary_valid': [['_dictionary_valid.application']]} 291s DDL_DIC3.11.05 is a DDLm dictionary 291s Loopable cats:['dictionary_audit', 'description_example', 'alias', 'category_key', 'dictionary_xref', 'enumeration_set', 'method', 'enumeration_default', 'dictionary_valid'] 291s Expansion list:{} 291s Expansion cat/obj values: {} 291s Keys for categories{'dictionary_audit': [['_dictionary_audit.version']], 'description_example': [['_description_example.case']], 'alias': [['_alias.definition_id']], 'category_key': [['_category_key.name']], 'dictionary_xref': [['_dictionary_xref.code']], 'enumeration_set': [['_enumeration_set.state']], 'method': [['_method.purpose']], 'enumeration_default': [['_enumeration_default.index']], 'dictionary_valid': [['_dictionary_valid.application']]} 291s DDL_DIC3.11.05 is a DDLm dictionary 291s Loopable cats:['dictionary_audit', 'description_example', 'alias', 'category_key', 'dictionary_xref', 'enumeration_set', 'method', 'enumeration_default', 'dictionary_valid'] 291s Expansion list:{} 291s Expansion cat/obj values: {} 291s Keys for categories{'dictionary_audit': [['_dictionary_audit.version']], 'description_example': [['_description_example.case']], 'alias': [['_alias.definition_id']], 'category_key': [['_category_key.name']], 'dictionary_xref': [['_dictionary_xref.code']], 'enumeration_set': [['_enumeration_set.state']], 'method': [['_method.purpose']], 'enumeration_default': [['_enumeration_default.index']], 'dictionary_valid': [['_dictionary_valid.application']]} 291s New name: _external_cat.junkjunk 291s DDL_DIC3.11.05 is a DDLm dictionary 291s Loopable cats:['dictionary_audit', 'description_example', 'alias', 'category_key', 'dictionary_xref', 'enumeration_set', 'method', 'enumeration_default', 'dictionary_valid'] 291s Expansion list:{} 291s Expansion cat/obj values: {} 291s Keys for categories{'dictionary_audit': [['_dictionary_audit.version']], 'description_example': [['_description_example.case']], 'alias': [['_alias.definition_id']], 'category_key': [['_category_key.name']], 'dictionary_xref': [['_dictionary_xref.code']], 'enumeration_set': [['_enumeration_set.state']], 'method': [['_method.purpose']], 'enumeration_default': [['_enumeration_default.index']], 'dictionary_valid': [['_dictionary_valid.application']]} 291s New name: _description.junkjunk 291s Real name for new definition is _description.junkjunk 291s DDL_DIC3.11.05 is a DDLm dictionary 291s Loopable cats:['dictionary_audit', 'description_example', 'alias', 'category_key', 'dictionary_xref', 'enumeration_set', 'method', 'enumeration_default', 'dictionary_valid'] 291s Expansion list:{} 291s Expansion cat/obj values: {} 291s Keys for categories{'dictionary_audit': [['_dictionary_audit.version']], 'description_example': [['_description_example.case']], 'alias': [['_alias.definition_id']], 'category_key': [['_category_key.name']], 'dictionary_xref': [['_dictionary_xref.code']], 'enumeration_set': [['_enumeration_set.state']], 'method': [['_method.purpose']], 'enumeration_default': [['_enumeration_default.index']], 'dictionary_valid': [['_dictionary_valid.application']]} 291s DDL_DIC3.11.05 is a DDLm dictionary 291s Loopable cats:['dictionary_audit', 'description_example', 'alias', 'category_key', 'dictionary_xref', 'enumeration_set', 'method', 'enumeration_default', 'dictionary_valid'] 291s Expansion list:{} 291s Expansion cat/obj values: {} 291s Keys for categories{'dictionary_audit': [['_dictionary_audit.version']], 'description_example': [['_description_example.case']], 'alias': [['_alias.definition_id']], 'category_key': [['_category_key.name']], 'dictionary_xref': [['_dictionary_xref.code']], 'enumeration_set': [['_enumeration_set.state']], 'method': [['_method.purpose']], 'enumeration_default': [['_enumeration_default.index']], 'dictionary_valid': [['_dictionary_valid.application']]} 291s New name: _description.junkjunk 291s Final block order: ['ddl_dic', 'attributes', 'alias', 'alias.definition_id', 'alias.deprecation_date', 'alias.dictionary_uri', 'category', 'category.key_id', 'category_key', 'category_key.name', 'definition', 'definition.class', 'definition.id', 'definition.scope', 'definition.update', 'definition.xref_code', 'description', '_description.junkjunk', 'description.common', 'description.key_words', 'description.text', 'description_example', 'description_example.case', 'description_example.detail', 'dictionary', 'dictionary.class', 'dictionary.date', 'dictionary.ddl_conformance', 'dictionary.namespace', 'dictionary.title', 'dictionary.uri', 'dictionary.version', 'dictionary_audit', 'dictionary_audit.date', 'dictionary_audit.revision', 'dictionary_audit.version', 'dictionary_valid', 'dictionary_valid.application', 'dictionary_valid.attributes', 'dictionary_valid.option', 'dictionary_valid.scope', 'dictionary_xref', 'dictionary_xref.code', 'dictionary_xref.date', 'dictionary_xref.format', 'dictionary_xref.name', 'dictionary_xref.uri', 'enumeration', 'enumeration.def_index_id', 'enumeration.default', 'enumeration.mandatory', 'enumeration.range', 'enumeration_default', 'enumeration_default.index', 'enumeration_default.value', 'enumeration_set', 'enumeration_set.detail', 'enumeration_set.state', 'enumeration_set.table_id', 'enumeration_set.xref_code', 'enumeration_set.xref_dictionary', 'import', 'import.file_id', 'import.frame_id', 'import.get', 'import.if_dupl', 'import.if_miss', 'import.mode', 'loop', 'loop.level', 'method', 'method.expression', 'method.purpose', 'name', 'name.category_id', 'name.linked_item_id', 'name.object_id', 'type', 'type.container', 'type.contents', 'type.dimension', 'type.purpose', 'type.source', 'units', 'units.code'] 291s Writing DDL_DIC, 291s All blocks output. 291s DDL_DIC3.11.05 is a DDLm dictionary 291s Loopable cats:['dictionary_audit', 'description_example', 'alias', 'category_key', 'dictionary_xref', 'enumeration_set', 'method', 'enumeration_default', 'dictionary_valid'] 291s Expansion list:{} 291s Expansion cat/obj values: {} 291s Keys for categories{'dictionary_audit': [['_dictionary_audit.version']], 'description_example': [['_description_example.case']], 'alias': [['_alias.definition_id']], 'category_key': [['_category_key.name']], 'dictionary_xref': [['_dictionary_xref.code']], 'enumeration_set': [['_enumeration_set.state']], 'method': [['_method.purpose']], 'enumeration_default': [['_enumeration_default.index']], 'dictionary_valid': [['_dictionary_valid.application']]} 291s DDL_DIC3.11.05 is a DDLm dictionary 291s Loopable cats:['dictionary_audit', 'description_example', 'alias', 'category_key', 'dictionary_xref', 'enumeration_set', 'method', 'enumeration_default', 'dictionary_valid'] 291s Expansion list:{} 291s Expansion cat/obj values: {} 291s Keys for categories{'dictionary_audit': [['_dictionary_audit.version']], 'description_example': [['_description_example.case']], 'alias': [['_alias.definition_id']], 'category_key': [['_category_key.name']], 'dictionary_xref': [['_dictionary_xref.code']], 'enumeration_set': [['_enumeration_set.state']], 'method': [['_method.purpose']], 'enumeration_default': [['_enumeration_default.index']], 'dictionary_valid': [['_dictionary_valid.application']]} 291s DDL_DIC3.11.05 is a DDLm dictionary 291s Loopable cats:['dictionary_audit', 'description_example', 'alias', 'category_key', 'dictionary_xref', 'enumeration_set', 'method', 'enumeration_default', 'dictionary_valid'] 291s Expansion list:{} 291s Expansion cat/obj values: {} 291s Keys for categories{'dictionary_audit': [['_dictionary_audit.version']], 'description_example': [['_description_example.case']], 'alias': [['_alias.definition_id']], 'category_key': [['_category_key.name']], 'dictionary_xref': [['_dictionary_xref.code']], 'enumeration_set': [['_enumeration_set.state']], 'method': [['_method.purpose']], 'enumeration_default': [['_enumeration_default.index']], 'dictionary_valid': [['_dictionary_valid.application']]} 291s [(5.65, None), (-76.24, 0.03), (8.0, 2.0), (6240.0, 30.0), (552000.0, 2000.0)] 291s WARNING: ValidCifFile will be removed in the next release. 291s anbf_novel1.0 is a DDL1 dictionary 291s 1 invalid items found 291s 291s Writing Testblock, 291s All blocks output. 291s Writing Testblock, 291s All blocks output. 291s Writing Testblock, 291s All blocks output. 291s Writing Testblock, 291s All blocks output. 291s Writing Testblock, 291s All blocks output. 291s Writing Testblock, 291s All blocks output. 291s Writing Testblock, 291s All blocks output. 291s Writing Testblock, 291s All blocks output. 291s Writing Testblock, 291s All blocks output. 291s Writing Testblock, 291s All blocks output. 291s Writing Testblock, 291s All blocks output. 291s Writing Testblock, 291s All blocks output. 291s Writing Testblock, 291s All blocks output. 291s Writing Testblock, 291s All blocks output. 291s WARNING: tests/test3_latin1.cif violates standard (latin1 encoding instead of UTF8). 291s Writing Testblock, 291s All blocks output. 291s Writing tough_one, 291s Found line folded string for prefixing... 291s All blocks output. 291s Found prefix CIF:> 291s Writing Testblock, 291s All blocks output. 291s Writing Testblock, 291s All blocks output. 291s Writing Testblock, 291s All blocks output. 291s Writing Testblock, 291s All blocks output. 291s Writing Test, 291s All blocks output. 291s 291s loop_ 291s _Item_Name_1 291s _item_name#2 291s _item_%$#3 291s 1 'hello' 15.462 291s 2 'good_bye' -99.34 291s 3 'a space' 10804 291s 4 '# 4' 0.0001 291s _non_loop_item 'Non loop string item' 291s _number_item 15.65 291s _planet 'Saturn' 291s _satellite 'Titan' 291s _rings 'True' 291s loop_ 291s _ck_1 291s _Ck_2 291s _stuff 291s '1' 'ho' 'Q' 291s '1' 'ho' 'W' 291s '1' 'ho' 'E' 291s '2' 'ho' 'R' 291s '2' 'ho' 'T' 291s '2' 'ho' 'Y' 291s '3' 'ho' 'U' 291s '3' 'ho' 'I' 291s '3' 'ho' 'O' 291s Compound keyed packet: ['2', 'b', 'Y'] 291s Keyed packet: [2, 'good_bye', -99.34] 291s Test pack: [1, 'hello', 15.462] 291s Test pack: [2, 'good_bye', -99.34] 291s Test pack: [3, 'a space', 10804] 291s Test pack: [4, '# 4', 0.0001] 291s Keyed packet: ['C4A', '0.7192(3)', '-0.0050(2)', '0.9236(3)', '0.0383(7)', 'Uani', 'd', '.', '1', '.', '.', 'C'] 291s Keyed packet: ['C4A', '0.0371(16)', '0.0312(15)', '0.0445(17)', '-0.0042(12)', '-0.0060(13)', '-0.0019(13)'] 291s Before packet removal 291s 291s loop_ 291s _Item_Name_1 291s _item_name#2 291s _item_%$#3 291s 1 'hello' 15.462 291s 2 'good_bye' -99.34 291s 3 'a space' 10804 291s 4 '# 4' 0.0001 291s _non_loop_item 'Non loop string item' 291s _number_item 15.65 291s _planet 'Saturn' 291s _satellite 'Titan' 291s _rings 'True' 291s loop_ 291s _ck_1 291s _Ck_2 291s _stuff 291s '1' 'r' 'Q' 291s '1' 'g' 'W' 291s '1' 'b' 'E' 291s '2' 'r' 'R' 291s '2' 'g' 'T' 291s '2' 'b' 'Y' 291s '3' 'r' 'U' 291s '3' 'g' 'I' 291s '3' 'b' 'O' 291s After packet 3 removal: 291s Keyed packet: [2, 'good_bye', -99.34] 291s Keyed packet: [4, '# 4', 0.0001] 291s After packet removal: 291s 291s loop_ 291s _Item_Name_1 291s _item_name#2 291s _item_%$#3 291s 1 'hello' 15.462 291s 2 'good_bye' -99.34 291s 4 '# 4' 0.0001 291s _non_loop_item 'Non loop string item' 291s _number_item 15.65 291s _planet 'Saturn' 291s _satellite 'Titan' 291s _rings 'True' 291s loop_ 291s _ck_1 291s _Ck_2 291s _stuff 291s '1' 'r' 'Q' 291s '1' 'g' 'W' 291s '1' 'b' 'E' 291s '2' 'r' 'R' 291s '2' 'g' 'T' 291s '2' 'b' 'Y' 291s '3' 'r' 'U' 291s '3' 'g' 'I' 291s '3' 'b' 'O' 291s Writing Toplevel, 291s All blocks output. 291s 291s ########################################################################## 291s # Crystallographic Information Format file 291s # Produced by PyCifRW module 291s # 291s # This is a CIF file. CIF has been adopted by the International 291s # Union of Crystallography as the standard for data archiving and 291s # transmission. 291s # 291s # For information on this file format, follow the CIF links at 291s # http://www.iucr.org 291s ########################################################################## 291s 291s data_Toplevel 291s 291s 291s save_1 291s 291s _s1_item1 b 291s 291s save_ 291s 291s 291s save_12 291s 291s _s12_item1 c 291s 291s save_ 291s 291s 291s save_13 291s 291s _s13_item1 d 291s 291s save_ 291s 291s 291s save_2 291s 291s _s2_item1 f 291s 291s save_ 291s 291s 291s save_21 291s 291s _s21_item1 g 291s 291s save_ 291s 291s 291s save_211 291s 291s _s211_item1 h 291s 291s save_ 291s 291s 291s save_212 291s 291s _s212_item1 i 291s 291s save_ 291s 291s 291s save_22 291s 291s _s22_item1 j 291s 291s save_ 291s 291s 291s save_toplevel 291s 291s _item_1 k 291s 291s save_ 291s 291s _item_1 a 291s _item_2 e 291s Writing testblock, 291s All blocks output. 291s Writing testblock, 291s All blocks output. 291s vector is ['1', '2', '3'] 291s Writing testblock, 291s All blocks output. 291s vector is [['1', '2', '3'], ['11', '12', '13'], ['-1.0', '1.0', '0.0']] 291s next end 1 291s next end 78 291s Start 11, last_end 1 291s _enumeration_set.state: {'dataname': '_enumeration_set.state', 'name_pos': 4, 'column': 11} 291s Start 29, last_end 1 291s _enumeration_set.detail: {'dataname': '_enumeration_set.detail', 'name_pos': 4, 'delimiter': '"', 'column': 29} 291s next end 1 291s next end 78 291s Start 11, last_end 1 291s _enumeration_set.state: {'dataname': '_enumeration_set.state', 'name_pos': 4, 'column': 11} 291s Start 29, last_end 1 291s _enumeration_set.detail: {'dataname': '_enumeration_set.detail', 'name_pos': 4, 'delimiter': '"', 'column': 29} 291s next end 1 291s next end 78 291s Start 11, last_end 1 291s _enumeration_set.state: {'dataname': '_enumeration_set.state', 'name_pos': 4, 'column': 11} 291s Start 29, last_end 1 291s _enumeration_set.detail: {'dataname': '_enumeration_set.detail', 'name_pos': 4, 'delimiter': '"', 'column': 29} 291s Writing test, 291s All blocks output. 291s ........./usr/lib/python3.13/unittest/case.py:603: ResourceWarning: unclosed file <_io.TextIOWrapper name='tests/test.cif' mode='r' encoding='UTF-8'> 291s self.setUp() 291s ResourceWarning: Enable tracemalloc to get the object allocation traceback 291s ............../tmp/autopkgtest.Sdh1QQ/build.422/src/TestPyCIFRW.py:752: ResourceWarning: unclosed file <_io.TextIOWrapper name='tests/test.cif' mode='r' encoding='UTF-8'> 291s cif_as_text = open('tests/test.cif','r').read() 291s ResourceWarning: Enable tracemalloc to get the object allocation traceback 291s .....6:17: Trying to find one of data_value_1, start_sc_line 291s > _item_3 [can_have_bracket_here_if_1.0] 291s > ^ 291s ....6:17: Trying to find one of data_value_1, start_sc_line 291s > _item_3 [can_have_bracket_here_if_1.0] 291s > ^ 291s ................................./tmp/autopkgtest.Sdh1QQ/build.422/src/TestPyCIFRW.py:840: ResourceWarning: unclosed file <_io.TextIOWrapper name='tests/test_3.cif' mode='w' encoding='UTF-8'> 291s open(self.testfile,"w").write(self.cf.WriteOut()) 291s ResourceWarning: Enable tracemalloc to get the object allocation traceback 291s ./tmp/autopkgtest.Sdh1QQ/build.422/src/TestPyCIFRW.py:820: ResourceWarning: unclosed file <_io.TextIOWrapper name='tests/test_3.cif' mode='w' encoding='UTF-8'> 291s open(self.testfile,"w").write(self.cf.WriteOut()) 291s ResourceWarning: Enable tracemalloc to get the object allocation traceback 291s ./tmp/autopkgtest.Sdh1QQ/build.422/src/TestPyCIFRW.py:831: ResourceWarning: unclosed file <_io.TextIOWrapper name='tests/test_3.cif' mode='w' encoding='UTF-8'> 291s open(self.testfile,"w").write(self.cf.WriteOut()) 291s ResourceWarning: Enable tracemalloc to get the object allocation traceback 291s .3:17: Trying to find one of save_end, LBLOCK, data_name, save_heading, END, data_heading 291s > _item_1 ''' ''' ''' 291s > ^ 291s .3:17: Trying to find one of save_end, LBLOCK, data_name, save_heading, END, data_heading 291s > _item_1 """ """ """ 291s > ^ 291s ./tmp/autopkgtest.Sdh1QQ/build.422/src/TestPyCIFRW.py:949: ResourceWarning: unclosed file <_io.TextIOWrapper name='tests/cif_template.cif' mode='r' encoding='UTF-8'> 291s s = open("tests/cif_template.cif","r").read() 291s ResourceWarning: Enable tracemalloc to get the object allocation traceback 291s ./usr/lib/python3/dist-packages/CifFile/StarFile.py:2413: ResourceWarning: unclosed file <_io.TextIOWrapper name='tests/cif_template.cif' mode='r' encoding='UTF-8'> 291s template_string = open(template_file).read() 291s ResourceWarning: Enable tracemalloc to get the object allocation traceback 291s .. 291s ---------------------------------------------------------------------- 291s Ran 182 tests in 74.798s 291s 291s OK (skipped=1, expected failures=2) 292s autopkgtest [17:07:14]: test command1: -----------------------] 293s autopkgtest [17:07:15]: test command1: - - - - - - - - - - results - - - - - - - - - - 293s command1 PASS 293s autopkgtest [17:07:15]: test pybuild-autopkgtest: preparing testbed 293s Reading package lists... 294s Building dependency tree... 294s Reading state information... 294s Starting pkgProblemResolver with broken count: 0 294s Starting 2 pkgProblemResolver with broken count: 0 294s Done 294s The following NEW packages will be installed: 294s autoconf automake autopoint autotools-dev build-essential cpp cpp-14 294s cpp-14-s390x-linux-gnu cpp-s390x-linux-gnu debhelper debugedit dh-autoreconf 294s dh-python dh-strip-nondeterminism dwz g++ g++-14 g++-14-s390x-linux-gnu 294s g++-s390x-linux-gnu gcc gcc-14 gcc-14-s390x-linux-gnu gcc-s390x-linux-gnu 294s gettext iconx intltool-debian libarchive-zip-perl libasan8 libcc1-0 294s libdebhelper-perl libexpat1-dev libfile-stripnondeterminism-perl 294s libgcc-14-dev libgomp1 libisl23 libitm1 libjs-jquery libjs-sphinxdoc 294s libjs-underscore libmpc3 libpython3-all-dev libpython3-dev libpython3.13-dev 294s libstdc++-14-dev libtool libubsan1 libxpm4 m4 noweb po-debconf 294s pybuild-plugin-autopkgtest python3-all python3-all-dev python3-dev 294s python3-iniconfig python3-packaging python3-pluggy python3-pytest 294s python3.13-dev tex-common zlib1g-dev 294s 0 upgraded, 61 newly installed, 0 to remove and 0 not upgraded. 294s Need to get 62.4 MB of archives. 294s After this operation, 203 MB of additional disk space will be used. 294s Get:1 http://ftpmaster.internal/ubuntu plucky/main s390x m4 s390x 1.4.19-7 [259 kB] 295s Get:2 http://ftpmaster.internal/ubuntu plucky/main s390x autoconf all 2.72-3ubuntu1 [383 kB] 295s Get:3 http://ftpmaster.internal/ubuntu plucky/main s390x autotools-dev all 20220109.1 [44.9 kB] 295s Get:4 http://ftpmaster.internal/ubuntu plucky/main s390x automake all 1:1.17-3ubuntu1 [572 kB] 296s Get:5 http://ftpmaster.internal/ubuntu plucky/main s390x autopoint all 0.23.1-1 [619 kB] 296s Get:6 http://ftpmaster.internal/ubuntu plucky/main s390x libisl23 s390x 0.27-1 [704 kB] 297s Get:7 http://ftpmaster.internal/ubuntu plucky/main s390x libmpc3 s390x 1.3.1-1build2 [57.8 kB] 297s Get:8 http://ftpmaster.internal/ubuntu plucky/main s390x cpp-14-s390x-linux-gnu s390x 14.2.0-17ubuntu3 [9572 kB] 307s Get:9 http://ftpmaster.internal/ubuntu plucky/main s390x cpp-14 s390x 14.2.0-17ubuntu3 [1028 B] 307s Get:10 http://ftpmaster.internal/ubuntu plucky/main s390x cpp-s390x-linux-gnu s390x 4:14.2.0-1ubuntu1 [5556 B] 307s Get:11 http://ftpmaster.internal/ubuntu plucky/main s390x cpp s390x 4:14.2.0-1ubuntu1 [22.4 kB] 307s Get:12 http://ftpmaster.internal/ubuntu plucky/main s390x libcc1-0 s390x 15-20250222-0ubuntu1 [49.2 kB] 308s Get:13 http://ftpmaster.internal/ubuntu plucky/main s390x libgomp1 s390x 15-20250222-0ubuntu1 [152 kB] 308s Get:14 http://ftpmaster.internal/ubuntu plucky/main s390x libitm1 s390x 15-20250222-0ubuntu1 [31.2 kB] 308s Get:15 http://ftpmaster.internal/ubuntu plucky/main s390x libasan8 s390x 15-20250222-0ubuntu1 [2970 kB] 311s Get:16 http://ftpmaster.internal/ubuntu plucky/main s390x libubsan1 s390x 15-20250222-0ubuntu1 [1212 kB] 312s Get:17 http://ftpmaster.internal/ubuntu plucky/main s390x libgcc-14-dev s390x 14.2.0-17ubuntu3 [1037 kB] 313s Get:18 http://ftpmaster.internal/ubuntu plucky/main s390x gcc-14-s390x-linux-gnu s390x 14.2.0-17ubuntu3 [18.7 MB] 332s Get:19 http://ftpmaster.internal/ubuntu plucky/main s390x gcc-14 s390x 14.2.0-17ubuntu3 [526 kB] 333s Get:20 http://ftpmaster.internal/ubuntu plucky/main s390x gcc-s390x-linux-gnu s390x 4:14.2.0-1ubuntu1 [1204 B] 333s Get:21 http://ftpmaster.internal/ubuntu plucky/main s390x gcc s390x 4:14.2.0-1ubuntu1 [5004 B] 333s Get:22 http://ftpmaster.internal/ubuntu plucky/main s390x libstdc++-14-dev s390x 14.2.0-17ubuntu3 [2611 kB] 335s Get:23 http://ftpmaster.internal/ubuntu plucky/main s390x g++-14-s390x-linux-gnu s390x 14.2.0-17ubuntu3 [11.0 MB] 347s Get:24 http://ftpmaster.internal/ubuntu plucky/main s390x g++-14 s390x 14.2.0-17ubuntu3 [21.8 kB] 348s Get:25 http://ftpmaster.internal/ubuntu plucky/main s390x g++-s390x-linux-gnu s390x 4:14.2.0-1ubuntu1 [956 B] 348s Get:26 http://ftpmaster.internal/ubuntu plucky/main s390x g++ s390x 4:14.2.0-1ubuntu1 [1080 B] 348s Get:27 http://ftpmaster.internal/ubuntu plucky/main s390x build-essential s390x 12.10ubuntu1 [4930 B] 348s Get:28 http://ftpmaster.internal/ubuntu plucky/main s390x libdebhelper-perl all 13.24.1ubuntu2 [95.4 kB] 348s Get:29 http://ftpmaster.internal/ubuntu plucky/main s390x libtool all 2.5.4-4 [168 kB] 348s Get:30 http://ftpmaster.internal/ubuntu plucky/main s390x dh-autoreconf all 20 [16.1 kB] 348s Get:31 http://ftpmaster.internal/ubuntu plucky/main s390x libarchive-zip-perl all 1.68-1 [90.2 kB] 348s Get:32 http://ftpmaster.internal/ubuntu plucky/main s390x libfile-stripnondeterminism-perl all 1.14.1-2 [20.3 kB] 348s Get:33 http://ftpmaster.internal/ubuntu plucky/main s390x dh-strip-nondeterminism all 1.14.1-2 [5064 B] 348s Get:34 http://ftpmaster.internal/ubuntu plucky/main s390x debugedit s390x 1:5.1-2 [50.1 kB] 348s Get:35 http://ftpmaster.internal/ubuntu plucky/main s390x dwz s390x 0.15-1build6 [122 kB] 348s Get:36 http://ftpmaster.internal/ubuntu plucky/main s390x gettext s390x 0.23.1-1 [1065 kB] 348s Get:37 http://ftpmaster.internal/ubuntu plucky/main s390x intltool-debian all 0.35.0+20060710.6 [23.2 kB] 348s Get:38 http://ftpmaster.internal/ubuntu plucky/main s390x po-debconf all 1.0.21+nmu1 [233 kB] 348s Get:39 http://ftpmaster.internal/ubuntu plucky/main s390x debhelper all 13.24.1ubuntu2 [895 kB] 349s Get:40 http://ftpmaster.internal/ubuntu plucky/universe s390x dh-python all 6.20250308 [118 kB] 349s Get:41 http://ftpmaster.internal/ubuntu plucky/main s390x libxpm4 s390x 1:3.5.17-1build2 [41.2 kB] 349s Get:42 http://ftpmaster.internal/ubuntu plucky/universe s390x iconx s390x 9.5.24a-2 [197 kB] 350s Get:43 http://ftpmaster.internal/ubuntu plucky/main s390x libexpat1-dev s390x 2.6.4-1 [146 kB] 350s Get:44 http://ftpmaster.internal/ubuntu plucky/main s390x libjs-jquery all 3.6.1+dfsg+~3.5.14-1 [328 kB] 350s Get:45 http://ftpmaster.internal/ubuntu plucky/main s390x libjs-underscore all 1.13.4~dfsg+~1.11.4-3 [118 kB] 350s Get:46 http://ftpmaster.internal/ubuntu plucky/main s390x libjs-sphinxdoc all 8.1.3-4 [30.9 kB] 350s Get:47 http://ftpmaster.internal/ubuntu plucky/main s390x zlib1g-dev s390x 1:1.3.dfsg+really1.3.1-1ubuntu1 [898 kB] 351s Get:48 http://ftpmaster.internal/ubuntu plucky/main s390x libpython3.13-dev s390x 3.13.2-2 [5597 kB] 356s Get:49 http://ftpmaster.internal/ubuntu plucky/main s390x libpython3-dev s390x 3.13.2-2 [10.7 kB] 356s Get:50 http://ftpmaster.internal/ubuntu plucky/main s390x libpython3-all-dev s390x 3.13.2-2 [912 B] 356s Get:51 http://ftpmaster.internal/ubuntu plucky/universe s390x pybuild-plugin-autopkgtest all 6.20250308 [1744 B] 356s Get:52 http://ftpmaster.internal/ubuntu plucky/main s390x python3-all s390x 3.13.2-2 [886 B] 356s Get:53 http://ftpmaster.internal/ubuntu plucky/main s390x python3.13-dev s390x 3.13.2-2 [513 kB] 356s Get:54 http://ftpmaster.internal/ubuntu plucky/main s390x python3-dev s390x 3.13.2-2 [26.7 kB] 356s Get:55 http://ftpmaster.internal/ubuntu plucky/main s390x python3-all-dev s390x 3.13.2-2 [916 B] 356s Get:56 http://ftpmaster.internal/ubuntu plucky/universe s390x python3-iniconfig all 1.1.1-2 [6024 B] 356s Get:57 http://ftpmaster.internal/ubuntu plucky/main s390x python3-packaging all 24.2-1 [51.5 kB] 356s Get:58 http://ftpmaster.internal/ubuntu plucky/universe s390x python3-pluggy all 1.5.0-1 [21.0 kB] 356s Get:59 http://ftpmaster.internal/ubuntu plucky/universe s390x python3-pytest all 8.3.5-1 [252 kB] 357s Get:60 http://ftpmaster.internal/ubuntu plucky/universe s390x tex-common all 6.19 [29.8 kB] 357s Get:61 http://ftpmaster.internal/ubuntu plucky/universe s390x noweb s390x 2.13-1 [655 kB] 358s Fetched 62.4 MB in 1min 3s (986 kB/s) 358s Selecting previously unselected package m4. 358s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 57355 files and directories currently installed.) 358s Preparing to unpack .../00-m4_1.4.19-7_s390x.deb ... 358s Unpacking m4 (1.4.19-7) ... 358s Selecting previously unselected package autoconf. 358s Preparing to unpack .../01-autoconf_2.72-3ubuntu1_all.deb ... 358s Unpacking autoconf (2.72-3ubuntu1) ... 358s Selecting previously unselected package autotools-dev. 358s Preparing to unpack .../02-autotools-dev_20220109.1_all.deb ... 358s Unpacking autotools-dev (20220109.1) ... 358s Selecting previously unselected package automake. 358s Preparing to unpack .../03-automake_1%3a1.17-3ubuntu1_all.deb ... 358s Unpacking automake (1:1.17-3ubuntu1) ... 358s Selecting previously unselected package autopoint. 358s Preparing to unpack .../04-autopoint_0.23.1-1_all.deb ... 358s Unpacking autopoint (0.23.1-1) ... 358s Selecting previously unselected package libisl23:s390x. 358s Preparing to unpack .../05-libisl23_0.27-1_s390x.deb ... 358s Unpacking libisl23:s390x (0.27-1) ... 358s Selecting previously unselected package libmpc3:s390x. 358s Preparing to unpack .../06-libmpc3_1.3.1-1build2_s390x.deb ... 358s Unpacking libmpc3:s390x (1.3.1-1build2) ... 358s Selecting previously unselected package cpp-14-s390x-linux-gnu. 358s Preparing to unpack .../07-cpp-14-s390x-linux-gnu_14.2.0-17ubuntu3_s390x.deb ... 358s Unpacking cpp-14-s390x-linux-gnu (14.2.0-17ubuntu3) ... 358s Selecting previously unselected package cpp-14. 358s Preparing to unpack .../08-cpp-14_14.2.0-17ubuntu3_s390x.deb ... 358s Unpacking cpp-14 (14.2.0-17ubuntu3) ... 358s Selecting previously unselected package cpp-s390x-linux-gnu. 358s Preparing to unpack .../09-cpp-s390x-linux-gnu_4%3a14.2.0-1ubuntu1_s390x.deb ... 358s Unpacking cpp-s390x-linux-gnu (4:14.2.0-1ubuntu1) ... 358s Selecting previously unselected package cpp. 358s Preparing to unpack .../10-cpp_4%3a14.2.0-1ubuntu1_s390x.deb ... 358s Unpacking cpp (4:14.2.0-1ubuntu1) ... 358s Selecting previously unselected package libcc1-0:s390x. 358s Preparing to unpack .../11-libcc1-0_15-20250222-0ubuntu1_s390x.deb ... 358s Unpacking libcc1-0:s390x (15-20250222-0ubuntu1) ... 358s Selecting previously unselected package libgomp1:s390x. 358s Preparing to unpack .../12-libgomp1_15-20250222-0ubuntu1_s390x.deb ... 358s Unpacking libgomp1:s390x (15-20250222-0ubuntu1) ... 358s Selecting previously unselected package libitm1:s390x. 358s Preparing to unpack .../13-libitm1_15-20250222-0ubuntu1_s390x.deb ... 358s Unpacking libitm1:s390x (15-20250222-0ubuntu1) ... 358s Selecting previously unselected package libasan8:s390x. 358s Preparing to unpack .../14-libasan8_15-20250222-0ubuntu1_s390x.deb ... 358s Unpacking libasan8:s390x (15-20250222-0ubuntu1) ... 358s Selecting previously unselected package libubsan1:s390x. 358s Preparing to unpack .../15-libubsan1_15-20250222-0ubuntu1_s390x.deb ... 358s Unpacking libubsan1:s390x (15-20250222-0ubuntu1) ... 358s Selecting previously unselected package libgcc-14-dev:s390x. 358s Preparing to unpack .../16-libgcc-14-dev_14.2.0-17ubuntu3_s390x.deb ... 358s Unpacking libgcc-14-dev:s390x (14.2.0-17ubuntu3) ... 358s Selecting previously unselected package gcc-14-s390x-linux-gnu. 358s Preparing to unpack .../17-gcc-14-s390x-linux-gnu_14.2.0-17ubuntu3_s390x.deb ... 358s Unpacking gcc-14-s390x-linux-gnu (14.2.0-17ubuntu3) ... 358s Selecting previously unselected package gcc-14. 358s Preparing to unpack .../18-gcc-14_14.2.0-17ubuntu3_s390x.deb ... 358s Unpacking gcc-14 (14.2.0-17ubuntu3) ... 358s Selecting previously unselected package gcc-s390x-linux-gnu. 358s Preparing to unpack .../19-gcc-s390x-linux-gnu_4%3a14.2.0-1ubuntu1_s390x.deb ... 358s Unpacking gcc-s390x-linux-gnu (4:14.2.0-1ubuntu1) ... 358s Selecting previously unselected package gcc. 358s Preparing to unpack .../20-gcc_4%3a14.2.0-1ubuntu1_s390x.deb ... 358s Unpacking gcc (4:14.2.0-1ubuntu1) ... 358s Selecting previously unselected package libstdc++-14-dev:s390x. 358s Preparing to unpack .../21-libstdc++-14-dev_14.2.0-17ubuntu3_s390x.deb ... 358s Unpacking libstdc++-14-dev:s390x (14.2.0-17ubuntu3) ... 358s Selecting previously unselected package g++-14-s390x-linux-gnu. 358s Preparing to unpack .../22-g++-14-s390x-linux-gnu_14.2.0-17ubuntu3_s390x.deb ... 358s Unpacking g++-14-s390x-linux-gnu (14.2.0-17ubuntu3) ... 359s Selecting previously unselected package g++-14. 359s Preparing to unpack .../23-g++-14_14.2.0-17ubuntu3_s390x.deb ... 359s Unpacking g++-14 (14.2.0-17ubuntu3) ... 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libxpm4:s390x (1:3.5.17-1build2) ... 359s Selecting previously unselected package iconx. 359s Preparing to unpack .../41-iconx_9.5.24a-2_s390x.deb ... 359s Unpacking iconx (9.5.24a-2) ... 359s Selecting previously unselected package libexpat1-dev:s390x. 359s Preparing to unpack .../42-libexpat1-dev_2.6.4-1_s390x.deb ... 359s Unpacking libexpat1-dev:s390x (2.6.4-1) ... 359s Selecting previously unselected package libjs-jquery. 359s Preparing to unpack .../43-libjs-jquery_3.6.1+dfsg+~3.5.14-1_all.deb ... 359s Unpacking libjs-jquery (3.6.1+dfsg+~3.5.14-1) ... 359s Selecting previously unselected package libjs-underscore. 359s Preparing to unpack .../44-libjs-underscore_1.13.4~dfsg+~1.11.4-3_all.deb ... 359s Unpacking libjs-underscore (1.13.4~dfsg+~1.11.4-3) ... 359s Selecting previously unselected package libjs-sphinxdoc. 359s Preparing to unpack .../45-libjs-sphinxdoc_8.1.3-4_all.deb ... 359s Unpacking libjs-sphinxdoc (8.1.3-4) ... 359s Selecting previously unselected package 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(15-20250222-0ubuntu1) ... 360s Setting up libitm1:s390x (15-20250222-0ubuntu1) ... 360s Setting up libjs-underscore (1.13.4~dfsg+~1.11.4-3) ... 360s Setting up automake (1:1.17-3ubuntu1) ... 360s update-alternatives: using /usr/bin/automake-1.17 to provide /usr/bin/automake (automake) in auto mode 360s Setting up libfile-stripnondeterminism-perl (1.14.1-2) ... 360s Setting up gettext (0.23.1-1) ... 360s Setting up python3-pytest (8.3.5-1) ... 360s Setting up intltool-debian (0.35.0+20060710.6) ... 360s Setting up libpython3.13-dev:s390x (3.13.2-2) ... 360s Setting up libjs-sphinxdoc (8.1.3-4) ... 360s Setting up cpp-14-s390x-linux-gnu (14.2.0-17ubuntu3) ... 360s Setting up cpp-14 (14.2.0-17ubuntu3) ... 360s Setting up dh-strip-nondeterminism (1.14.1-2) ... 360s Setting up libgcc-14-dev:s390x (14.2.0-17ubuntu3) ... 360s Setting up libstdc++-14-dev:s390x (14.2.0-17ubuntu3) ... 360s Setting up libpython3-dev:s390x (3.13.2-2) ... 360s Setting up cpp-s390x-linux-gnu (4:14.2.0-1ubuntu1) ... 360s Setting up python3.13-dev (3.13.2-2) ... 360s Setting up po-debconf (1.0.21+nmu1) ... 360s Setting up gcc-14-s390x-linux-gnu (14.2.0-17ubuntu3) ... 360s Setting up gcc-s390x-linux-gnu (4:14.2.0-1ubuntu1) ... 360s Setting up libpython3-all-dev:s390x (3.13.2-2) ... 360s Setting up python3-dev (3.13.2-2) ... 360s Setting up g++-14-s390x-linux-gnu (14.2.0-17ubuntu3) ... 360s Setting up cpp (4:14.2.0-1ubuntu1) ... 360s Setting up python3-all-dev (3.13.2-2) ... 360s Setting up g++-s390x-linux-gnu (4:14.2.0-1ubuntu1) ... 360s Setting up gcc-14 (14.2.0-17ubuntu3) ... 360s Setting up g++-14 (14.2.0-17ubuntu3) ... 360s Setting up libtool (2.5.4-4) ... 360s Setting up gcc (4:14.2.0-1ubuntu1) ... 360s Setting up dh-autoreconf (20) ... 360s Setting up g++ (4:14.2.0-1ubuntu1) ... 360s update-alternatives: using /usr/bin/g++ to provide /usr/bin/c++ (c++) in auto mode 360s Setting up build-essential (12.10ubuntu1) ... 360s Setting up debhelper (13.24.1ubuntu2) ... 360s Setting up pybuild-plugin-autopkgtest (6.20250308) ... 360s Processing triggers for install-info (7.1.1-1) ... 360s Processing triggers for libc-bin (2.41-1ubuntu2) ... 360s Processing triggers for man-db (2.13.0-1) ... 362s autopkgtest [17:08:24]: test pybuild-autopkgtest: pybuild-autopkgtest 362s autopkgtest [17:08:24]: test pybuild-autopkgtest: [----------------------- 363s pybuild-autopkgtest 363s I: pybuild base:311: cd /tmp/autopkgtest.Sdh1QQ/autopkgtest_tmp/build; python3.13 -m pytest -v TestPyCIFRW.py 363s ============================= test session starts ============================== 363s platform linux -- Python 3.13.2, pytest-8.3.5, pluggy-1.5.0 -- /usr/bin/python3.13 363s cachedir: .pytest_cache 363s rootdir: /tmp/autopkgtest.Sdh1QQ/autopkgtest_tmp/build 363s plugins: typeguard-4.4.2 363s collecting ... collected 182 items 363s 363s TestPyCIFRW.py::BasicUtilitiesTestCase::testAddIndent PASSED [ 0%] 363s TestPyCIFRW.py::BasicUtilitiesTestCase::testCorrectEnding PASSED [ 1%] 363s 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363s TestPyCIFRW.py::BlockRWTestCase::testBadNameSet PASSED [ 8%] 363s TestPyCIFRW.py::BlockRWTestCase::testBadStringSet PASSED [ 9%] 363s TestPyCIFRW.py::BlockRWTestCase::testEmptyString PASSED [ 9%] 363s TestPyCIFRW.py::BlockRWTestCase::testMoreBadStrings PASSED [ 10%] 363s TestPyCIFRW.py::BlockRWTestCase::testStringSet PASSED [ 10%] 363s TestPyCIFRW.py::BlockRWTestCase::testTooLongLoopSet PASSED [ 11%] 363s TestPyCIFRW.py::BlockRWTestCase::testTooLongSet PASSED [ 12%] 363s TestPyCIFRW.py::BlockRWTestCase::testTupleComplexSet PASSED [ 12%] 363s TestPyCIFRW.py::BlockRWTestCase::testTupleNumberSet PASSED [ 13%] 363s TestPyCIFRW.py::BlockChangeTestCase::testAddToLoop PASSED [ 13%] 363s TestPyCIFRW.py::BlockChangeTestCase::testBadAddToLoop PASSED [ 14%] 363s TestPyCIFRW.py::BlockChangeTestCase::testChangeLoop PASSED [ 14%] 363s TestPyCIFRW.py::BlockChangeTestCase::testDataNameCase PASSED [ 15%] 363s TestPyCIFRW.py::BlockChangeTestCase::testFromBlockSet PASSED [ 15%] 363s TestPyCIFRW.py::BlockChangeTestCase::testFullLoopRemove PASSED [ 16%] 363s TestPyCIFRW.py::BlockChangeTestCase::testGetOperation PASSED [ 17%] 363s TestPyCIFRW.py::BlockChangeTestCase::testLoopRemove PASSED [ 17%] 363s TestPyCIFRW.py::BlockChangeTestCase::testSimpleRemove PASSED [ 18%] 363s TestPyCIFRW.py::SyntaxErrorTestCase::testTripleApostropheCase PASSED [ 18%] 363s TestPyCIFRW.py::SyntaxErrorTestCase::testTripleQuoteCase PASSED [ 19%] 363s TestPyCIFRW.py::LoopBlockTestCase::testAddLoopCaseReplaceColumn PASSED [ 19%] 363s TestPyCIFRW.py::LoopBlockTestCase::testAddLoopLCaseReplaceColumn PASSED [ 20%] 363s TestPyCIFRW.py::LoopBlockTestCase::testAddPacket PASSED [ 20%] 363s TestPyCIFRW.py::LoopBlockTestCase::testChangeOrder PASSED [ 21%] 363s TestPyCIFRW.py::LoopBlockTestCase::testCompoundKeyPacket PASSED [ 21%] 363s TestPyCIFRW.py::LoopBlockTestCase::testGetLoopCase PASSED [ 22%] 363s TestPyCIFRW.py::LoopBlockTestCase::testGetOrder PASSED [ 23%] 363s TestPyCIFRW.py::LoopBlockTestCase::testIteration PASSED [ 23%] 363s TestPyCIFRW.py::LoopBlockTestCase::testKeyPacket PASSED [ 24%] 363s TestPyCIFRW.py::LoopBlockTestCase::testLoop PASSED [ 24%] 363s TestPyCIFRW.py::LoopBlockTestCase::testLoopCharCase PASSED [ 25%] 363s TestPyCIFRW.py::LoopBlockTestCase::testLoopOutputOrder PASSED [ 25%] 363s TestPyCIFRW.py::LoopBlockTestCase::testLoopify PASSED [ 26%] 363s TestPyCIFRW.py::LoopBlockTestCase::testLoopifyCif PASSED [ 26%] 363s TestPyCIFRW.py::LoopBlockTestCase::testPacketAttr PASSED [ 27%] 363s TestPyCIFRW.py::LoopBlockTestCase::testPacketContents PASSED [ 28%] 363s TestPyCIFRW.py::LoopBlockTestCase::testPacketMerge PASSED [ 28%] 363s TestPyCIFRW.py::LoopBlockTestCase::testRemovePacket PASSED [ 29%] 363s TestPyCIFRW.py::LoopBlockTestCase::testReplaceOrder PASSED [ 29%] 363s TestPyCIFRW.py::BlockNameTestCase::testBlockName PASSED [ 30%] 363s TestPyCIFRW.py::BlockNameTestCase::testBlockOverwrite PASSED [ 30%] 363s TestPyCIFRW.py::BlockNameTestCase::testEmptyBlock PASSED [ 31%] 363s TestPyCIFRW.py::FileWriteTestCase::testApostropheInOut PASSED [ 31%] 363s TestPyCIFRW.py::FileWriteTestCase::testBadBeginning PASSED [ 32%] 363s TestPyCIFRW.py::FileWriteTestCase::testCopySaveFrame PASSED [ 32%] 363s TestPyCIFRW.py::FileWriteTestCase::testDupName PASSED [ 33%] 363s TestPyCIFRW.py::FileWriteTestCase::testEmptyDict PASSED [ 34%] 363s TestPyCIFRW.py::FileWriteTestCase::testEmptyStringInOut PASSED [ 34%] 363s TestPyCIFRW.py::FileWriteTestCase::testFirstBlock PASSED [ 35%] 363s TestPyCIFRW.py::FileWriteTestCase::testGetLoopData PASSED [ 35%] 363s TestPyCIFRW.py::FileWriteTestCase::testItemChange PASSED [ 36%] 363s TestPyCIFRW.py::FileWriteTestCase::testLongStringInOut PASSED [ 36%] 363s TestPyCIFRW.py::FileWriteTestCase::testLoopDataInOut PASSED [ 37%] 363s TestPyCIFRW.py::FileWriteTestCase::testLoopStringInOut PASSED [ 37%] 363s TestPyCIFRW.py::FileWriteTestCase::testNumberInOut PASSED [ 38%] 363s TestPyCIFRW.py::FileWriteTestCase::testPermissiveRead PASSED [ 39%] 363s TestPyCIFRW.py::FileWriteTestCase::testPrefixProtocol PASSED [ 39%] 363s TestPyCIFRW.py::FileWriteTestCase::testSemiWhiteSpace PASSED [ 40%] 363s TestPyCIFRW.py::FileWriteTestCase::testStrayCharacter PASSED [ 40%] 363s TestPyCIFRW.py::FileWriteTestCase::testStringInOut PASSED [ 41%] 363s TestPyCIFRW.py::FileWriteTestCase::testWrongLoop PASSED [ 41%] 363s TestPyCIFRW.py::SimpleWriteTestCase::testLong PASSED [ 42%] 363s TestPyCIFRW.py::SimpleWriteTestCase::testNDString PASSED [ 42%] 363s TestPyCIFRW.py::SimpleWriteTestCase::testNumpyArray PASSED [ 43%] 363s TestPyCIFRW.py::SimpleWriteTestCase::testNumpyLoop PASSED [ 43%] 363s TestPyCIFRW.py::TemplateTestCase::testStringInput PASSED [ 44%] 363s TestPyCIFRW.py::TemplateTestCase::testTemplateInput PASSED [ 45%] 363s TestPyCIFRW.py::TemplateTestCase::testTemplateOutputOrder PASSED [ 45%] 363s TestPyCIFRW.py::GrammarTestCase::testAuto PASSED [ 46%] 363s TestPyCIFRW.py::GrammarTestCase::testCIF2 PASSED [ 46%] 363s TestPyCIFRW.py::GrammarTestCase::testFlexCIF2 PASSED [ 47%] 363s TestPyCIFRW.py::GrammarTestCase::testFlexSTAR2 PASSED [ 47%] 363s TestPyCIFRW.py::GrammarTestCase::testNew PASSED [ 48%] 363s TestPyCIFRW.py::GrammarTestCase::testRoundTrip PASSED [ 48%] 363s TestPyCIFRW.py::GrammarTestCase::testSTAR2 PASSED [ 49%] 363s TestPyCIFRW.py::GrammarTestCase::testold PASSED [ 50%] 363s TestPyCIFRW.py::ParentChildTestCase::testChangeParent PASSED [ 50%] 363s TestPyCIFRW.py::ParentChildTestCase::testGetChildren PASSED [ 51%] 363s TestPyCIFRW.py::ParentChildTestCase::testGetChildrenwithParent PASSED [ 51%] 363s TestPyCIFRW.py::ParentChildTestCase::testGetParent PASSED [ 52%] 363s TestPyCIFRW.py::ParentChildTestCase::testGoodRead PASSED [ 52%] 363s TestPyCIFRW.py::ParentChildTestCase::testRename1 PASSED [ 53%] 363s TestPyCIFRW.py::ParentChildTestCase::testRename2 PASSED [ 53%] 363s TestPyCIFRW.py::ParentChildTestCase::testSetParent PASSED [ 54%] 363s TestPyCIFRW.py::ParentChildTestCase::testUnlock PASSED [ 54%] 363s TestPyCIFRW.py::DDLmTestCase::testRoundTrip PASSED [ 55%] 363s TestPyCIFRW.py::DDLmTestCase::testTables PASSED [ 56%] 363s TestPyCIFRW.py::DDLmTestCase::testTables2 PASSED [ 56%] 363s TestPyCIFRW.py::DDLmTestCase::testTables3 PASSED [ 57%] 363s TestPyCIFRW.py::DDLmTestCase::testTripleQuote PASSED [ 57%] 363s TestPyCIFRW.py::DDLmTestCase::testUnNest PASSED [ 58%] 363s TestPyCIFRW.py::DDLmTestCase::testgood PASSED [ 58%] 363s TestPyCIFRW.py::DDLmTestCase::testold PASSED [ 59%] 366s TestPyCIFRW.py::DDLmImportCase::testHeavyImport PASSED [ 59%] 371s TestPyCIFRW.py::DDLmImportCase::testLightFullImport PASSED [ 60%] 374s TestPyCIFRW.py::DDLmImportCase::testLightImport PASSED [ 60%] 374s TestPyCIFRW.py::DictTestCase::testAllChildren PASSED [ 61%] 374s TestPyCIFRW.py::DictTestCase::testCategoryRename PASSED [ 62%] 374s TestPyCIFRW.py::DictTestCase::testChangeCategoryCategory PASSED [ 62%] 374s TestPyCIFRW.py::DictTestCase::testChangeItemCategory PASSED [ 63%] 374s TestPyCIFRW.py::DictTestCase::testChangeName PASSED [ 63%] 374s TestPyCIFRW.py::DictTestCase::testDanglerChildren PASSED [ 64%] 374s TestPyCIFRW.py::DictTestCase::testDanglers PASSED [ 64%] 374s TestPyCIFRW.py::DictTestCase::testDeleteCategory PASSED [ 65%] 374s TestPyCIFRW.py::DictTestCase::testDeleteDefinition PASSED [ 65%] 375s TestPyCIFRW.py::DictTestCase::testFunnyLayout PASSED [ 66%] 375s TestPyCIFRW.py::DictTestCase::testNewCategory PASSED [ 67%] 375s TestPyCIFRW.py::DictTestCase::testNewDanglerCat PASSED [ 67%] 375s TestPyCIFRW.py::DictTestCase::testNewDanglerDef PASSED [ 68%] 375s TestPyCIFRW.py::DictTestCase::testNewDefinition PASSED [ 68%] 375s TestPyCIFRW.py::DictTestCase::testSemanticChildren PASSED [ 69%] 375s TestPyCIFRW.py::DictTestCase::testWriteDic PASSED [ 69%] 375s TestPyCIFRW.py::DictTestCase::testdot PASSED [ 70%] 375s TestPyCIFRW.py::DictTestCase::testnum_and_esd PASSED [ 70%] 375s TestPyCIFRW.py::DDLmValueTestCase::testListConversion PASSED [ 71%] 375s TestPyCIFRW.py::DDLmValueTestCase::testMatrixConversion PASSED [ 71%] 375s TestPyCIFRW.py::DDLmValueTestCase::testSimpleListConversion PASSED [ 72%] 375s TestPyCIFRW.py::DDLmValueTestCase::testSingleConversion PASSED [ 73%] 375s TestPyCIFRW.py::DDLmValueTestCase::testTypeInterpretation PASSED [ 73%] 375s TestPyCIFRW.py::DDLmValueTestCase::testValuesReturned PASSED [ 74%] 376s TestPyCIFRW.py::DDL1TestCase::testItemEnum PASSED [ 74%] 376s TestPyCIFRW.py::DDL1TestCase::testItemEsd PASSED [ 75%] 377s TestPyCIFRW.py::DDL1TestCase::testItemLooping PASSED [ 75%] 377s TestPyCIFRW.py::DDL1TestCase::testItemRange PASSED [ 76%] 377s TestPyCIFRW.py::DDL1TestCase::testItemType PASSED [ 76%] 378s TestPyCIFRW.py::DDL1TestCase::testListReference PASSED [ 77%] 378s TestPyCIFRW.py::DDL1TestCase::testParentChild PASSED [ 78%] 379s TestPyCIFRW.py::DDL1TestCase::testReport PASSED [ 78%] 379s TestPyCIFRW.py::DDL1TestCase::testUniqueness PASSED [ 79%] 379s TestPyCIFRW.py::DDL1TestCase::testUnknownItem PASSED [ 79%] 380s TestPyCIFRW.py::DDLmDicTestCase::testMandatory PASSED [ 80%] 380s TestPyCIFRW.py::DDLmDicTestCase::testNotMissingKey PASSED [ 80%] 381s TestPyCIFRW.py::DDLmDicTestCase::testProhibited PASSED [ 81%] 381s TestPyCIFRW.py::DDLmDicTestCase::testUnKeyed PASSED [ 81%] 381s TestPyCIFRW.py::DDLmDicTestCase::testUnlooped PASSED [ 82%] 382s TestPyCIFRW.py::DDLmDicTestCase::testWrongLoop PASSED [ 82%] 382s TestPyCIFRW.py::FakeDicTestCase::testTypeConstruct PASSED [ 83%] 384s TestPyCIFRW.py::DicEvalTestCase::testCalcOldAlias PASSED [ 84%] 386s TestPyCIFRW.py::DicEvalTestCase::testCategoryMethod PASSED [ 84%] 388s TestPyCIFRW.py::DicEvalTestCase::testCellVolume PASSED [ 85%] 390s TestPyCIFRW.py::DicEvalTestCase::testDensity PASSED [ 85%] 391s TestPyCIFRW.py::DicEvalTestCase::testEigenSystem PASSED [ 86%] 393s TestPyCIFRW.py::DicEvalTestCase::testEmptyKey PASSED [ 86%] 395s TestPyCIFRW.py::DicEvalTestCase::testFullCalcAlias PASSED [ 87%] 397s TestPyCIFRW.py::DicEvalTestCase::testNoInCell XFAIL [ 87%] 399s TestPyCIFRW.py::DicEvalTestCase::testReflnF XFAIL [ 88%] 401s TestPyCIFRW.py::DicStructureTestCase::testCatKey PASSED [ 89%] 403s TestPyCIFRW.py::DicStructureTestCase::testCatObj PASSED [ 89%] 404s TestPyCIFRW.py::DicStructureTestCase::testCatObjKey PASSED [ 90%] 406s TestPyCIFRW.py::DicStructureTestCase::testChildPacket PASSED [ 90%] 406s TestPyCIFRW.py::DicStructureTestCase::testChildPacketMultiKey SKIPPED [ 91%] 408s TestPyCIFRW.py::DicStructureTestCase::testEnumDefault PASSED [ 91%] 409s TestPyCIFRW.py::DicStructureTestCase::testEquivKey PASSED [ 92%] 411s TestPyCIFRW.py::DicStructureTestCase::testIntegerFilter PASSED [ 92%] 414s TestPyCIFRW.py::DicStructureTestCase::testMultiPullback PASSED [ 93%] 415s TestPyCIFRW.py::DicStructureTestCase::testNewAlias PASSED [ 93%] 417s TestPyCIFRW.py::DicStructureTestCase::testOldAlias PASSED [ 94%] 419s TestPyCIFRW.py::DicStructureTestCase::testPacketCalcs PASSED [ 95%] 421s TestPyCIFRW.py::DicStructureTestCase::testPopulateFromFilter PASSED [ 95%] 423s TestPyCIFRW.py::DicStructureTestCase::testPopulateFromMultiFilters PASSED [ 96%] 425s TestPyCIFRW.py::DicStructureTestCase::testPopulateFromPullback PASSED [ 96%] 427s TestPyCIFRW.py::DicStructureTestCase::testPopulateNonIDFromFilter PASSED [ 97%] 429s TestPyCIFRW.py::DicStructureTestCase::testPrintOut PASSED [ 97%] 431s TestPyCIFRW.py::DicStructureTestCase::testPullBack PASSED [ 98%] 433s TestPyCIFRW.py::DicStructureTestCase::testRepeatedName PASSED [ 98%] 435s TestPyCIFRW.py::DicStructureTestCase::testTextFilter PASSED [ 99%] 435s TestPyCIFRW.py::BlockOutputOrderTestCase::testOutputOrder PASSED [100%] 435s 435s =============================== warnings summary =============================== 435s TestPyCIFRW.py: 18 warnings 435s :8: PendingDeprecationWarning: the matrix subclass is not the recommended way to represent matrices or deal with linear algebra (see https://docs.scipy.org/doc/numpy/user/numpy-for-matlab-users.html). Please adjust your code to use regular ndarray. 435s 435s TestPyCIFRW.py: 10196 warnings 435s /usr/lib/python3/dist-packages/CifFile/drel/drel_runtime.py:74: PendingDeprecationWarning: the matrix subclass is not the recommended way to represent matrices or deal with linear algebra (see https://docs.scipy.org/doc/numpy/user/numpy-for-matlab-users.html). Please adjust your code to use regular ndarray. 435s return numpy.matrix(input_arg),True 435s 435s TestPyCIFRW.py: 4975 warnings 435s /usr/lib/python3/dist-packages/numpy/matrixlib/defmatrix.py:69: PendingDeprecationWarning: the matrix subclass is not the recommended way to represent matrices or deal with linear algebra (see https://docs.scipy.org/doc/numpy/user/numpy-for-matlab-users.html). Please adjust your code to use regular ndarray. 435s return matrix(data, dtype=dtype, copy=False) 435s 435s TestPyCIFRW.py: 20 warnings 435s :3: PendingDeprecationWarning: the matrix subclass is not the recommended way to represent matrices or deal with linear algebra (see https://docs.scipy.org/doc/numpy/user/numpy-for-matlab-users.html). Please adjust your code to use regular ndarray. 435s 435s -- Docs: https://docs.pytest.org/en/stable/how-to/capture-warnings.html 435s ===== 179 passed, 1 skipped, 2 xfailed, 15209 warnings in 72.16s (0:01:12) ===== 436s autopkgtest [17:09:38]: test pybuild-autopkgtest: -----------------------] 436s pybuild-autopkgtest PASS 436s autopkgtest [17:09:38]: test pybuild-autopkgtest: - - - - - - - - - - results - - - - - - - - - - 437s autopkgtest [17:09:39]: @@@@@@@@@@@@@@@@@@@@ summary 437s command1 PASS 437s pybuild-autopkgtest PASS 456s nova [W] Using flock in prodstack6-s390x 456s flock: timeout while waiting to get lock 456s Creating nova instance adt-plucky-s390x-pycifrw-20250315-170221-juju-7f2275-prod-proposed-migration-environment-20-570d783c-9329-4ca1-bc1b-4c8b595671ea from image adt/ubuntu-plucky-s390x-server-20250315.img (UUID 3d3557fa-fd0f-4bba-9b89-8d5964e09f61)... 456s nova [W] Timed out waiting for e9f61e8a-01aa-4113-aca2-d210967ee5f0 to get deleted.